Line of [][][][][][][][][] separates the conferences [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Mar. 8-11, 1994 Daylight User Group Meeting: MUG '94 March 8-11, Santa Fe, NM Join Daylight software users for the eighth annual user-group meeting, MUG '94. Sessions taking place over the four days will include tutorials (Tuesday), introduction of new software (Wednesday), user presentations (Thursday), and future design discussion (Friday). The meeting will take place at "La Posada de Santa Fe". Registration fee is $300 for all four days, or $75 per day. Prices include breakfast, lunch, and a Wednesday night banquet. Call for academic discount. Registration: Please complete this form and mail it with fees to the Irvine Daylight office. Hotel reservations should be made directly with La Posada at (800 727-5276, or (505) 986-0000. Ask for the Daylight "MUG 94 Meeting" rate. Rooms (single or double) are $89/night + tax. Name _________________________________________________ Organization ___________________________________________ Address _______________________________________________ ______________________________________________________ ______________________________________________________ Phone _________________________________________________ FAX _________________________________________________ Email _________________________________________________ Planned days of attendance: Tuesday, March 8 ___ Wednesday, March 9 ___ Thursday, March 10 ___ Friday, March 11 ___ Which Daylight software do you use ? What do you hope to gain from this meeting ? Would you like to give a talk or poster ? Send this completed form with fee to: Daylight CIS, Inc. 18500 Von Karman Ave., #450 Irvine, CA 92715 USA (714) 476-0451 (voice) (714) 476-0654 ============================================================== MUG U94 Daylight User Group Meeting MUG U94 will be held on March 8-11, 1994 at the La Posada de Santa Fe (same place as last year), a few blocks up Palace Avenue from the Plaza and a block from Daylight`s Research Office. The format will be generally similar to that of the previous seven years`, but we`re going back to a Tuesday-Friday schedule and dedicating it to the User Group Meeting. This year we`re not going to try to do comprehensive tutorials, demos, theory, and future design discussions. We have scheduled more user talks and will focus on just a few issues such as handling combinatorial library data. A number of workstations will be available for hands-on use each afternoon in the library and adjoining rooms (across the hall from the hotel bar). The banquet will be held at Gabriel`s, about 10 minutes up the road towards Taos and Los Alamos. This year we`re going to quit at 4:00 PM on Wednesday so we can get to the restaurant while its still light. We made a special request for no blizzard this year. We're going to gather at the restaurant at 5:00 for an open bar, watch the sunset, and have a talent show, so come early and bring your instruments and props! The working agenda follows: 8th (Tuesday) Coffee and continental breakfast available at meeting room 8:00-9:00 Introduction to Daylight software - not a real >from scratch< tutorial, just enough to bring everyone up to speed. Coffee break each day, 10:30-11:00 in meeting room Software changes * Languages * Applications * ToolKits 12:30 Lunch provided each day at La Posada * Database management using thorfilters * Database conversion * Experience using Thor & Merlin over a wide area network * Using Thor for substance registration Workstations in the library will be available for use all week except Wednesday evening. Snacks and soft drinks will be served in the library Tuesday -Thursday afternoons. sessions over at 5:00 Independent meal -- Check out Plaza _________________________________________________ 9th (Wednesday) Coffee and continental breakfast available at meeting room 8:00-9:00 Use of Thor & Merlin to manage data from combinatorial libraries and other diversity-oriented experiments Coffee break each day, 10:30-11:00 in meeting room User talks on diversity-related issues, design of combinatorial libraries 12:30 Lunch provided each day at La Posada Similarity & clustering * chiral similarity * asymmetric similarity * management of cluster data in large databases * Clustering CAST3D * Use of clustering for chemical acquisition sessions over at 4:00 Be at Gabriel`s at 5:00 for drinks and talent show. Dinner at 7:00. _________________________________________________ 10th (Thursday) Coffee and continental breakfast available at meeting room 8:00-9:00 New uses of the Daylight ToolKit * program objects * tricks you can play with your parents Coffee break each day, 10:30-11:00 in meeting room * Creating a directed 3D database w/Rubicon * Macintosh/PC client programs using the Daylight ToolKit 12:30 Lunch provided each day at La Posada * Several user talks * Synthetic feasibility assessment using the Spresi93 database * Use of Thor & Merlin for non-chemical data management * ToolKit Q/A session sessions over at 5:00 Independent meal ***** Hacker session after dinner - `till way late ***** __________________________________________________ 11th (Friday) Coffee and continental breakfast available at meeting room 8:00-9:00 Future directions *compute & user server *multiprocessor support *molecular evolution *Mjollnir Coffee break each day, 10:30-11:00 in meeting room Open discussion 12:30 Lunch provided each day at La Posada --- teardown--- sessions over at 12:30 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Mar. 13-18, 1994 207th American Chemical Society Meeting San Diego, CA. Several Conferences/Symposia. ================================================= THE MORNING OF WEDNESDAY, MARCH 16, 1994 THE MARRIOTT HONORING THE QUANTUM CHEMISTRY PROGRAM EXCHANGE AND MR. RICHARD W. COUNTS "SOFTWARE SUPPORT DILEMMAS" SPEAKERS: "THE QCPE EXPERIMENT" DR. HARRISON SHULL, PROVOST NAVAL GRADUATE SCHOOL MONTEREY, CA 93943 "FUNDING COMPUTATIONAL CHEMISTRY IN THE 80'S AND 90'S" DR. NORMAN L. ALLINGER CHEMISTRY DEPARTMENT UNIVERSITY OF GEORGIA ATHENS, GA 30602 "WHYS AND WHY-NOTS OF COMMERCIALLY DISTRIBUTED SOFTWARE" DR. MICHAEL C. ZERNER QUANTUM THEORY PROJECT UNIVERSITY OF FLORIDA GAINSVILLE, FL 32606 "THIRTY YEARS OF THE SOFTWARE SUPPORT PROBLEM" MR. RICHARD W. COUNTS QUANTUM CHEMISTRY PROGRAM EXCHANGE INDIANA UNIVERSITY BLOOMINGTON, IN 47405 CO-SPONSORS: DIGITAL EQUIPMENT CO., FUJITSU COMPUTER SYSTEMS, EASTMAN KODAK CO., STERLING-WINTHROP PHARMACEUTICALS, AND STEWART COMPUTATIONAL CHEMISTRY ================================================= Parallel Computing in Computational Chemistry ============================================= A symposium sponsored by the American Chemical Society Computers in Chemistry Division. Taking place during the Spring ACS meeting in San Diego, March 13- 18. Contact Tim Mattson of Intel Corp. Supercomputer Systems Division at tgm@ssd.intel.com if you have any questions about the symposium. 1. Applications of Parallel Computing (chair: T. Mattson) Sunday Morning, March 13. ----------------------------------------------------------- Direct Applications of Parallel GAMESS. M.S. Gordon, K. Baldridge, M. Schmidt, T. Windus, et.al. HYPERCHEM for Parallel Computers. N. S. Ostlund TITLE NOT AVAILABLE AT THIS TIME. C. Singh Computational Chemistry Applications for the IBM 9076 Scalable POWERPARALLEL System. M. Dupuis, S. Chin, S. Kandadai, F. Johnston, and J. Wong Parallel Implementation of the Spartan Electronic Structure Code. W.J. Hehre 2. Algorithms (chair: T. Mattson) Sunday Afternoon, March 13. --------------------------------- Object Oriented Implementation of Parallel ab initio Programs. C. L. Janssen and M. Colvin Fully Distributed Parallel Algorithms - Molecular Self Consistent Field Calculations. R. J. Harrison Parallel Molecular dynamics simulations of organic materials S. Plimpton and B. Hencrickson Fast Parallel Algorithms for Molecular Dynamics Simulation. A. Windemuth Parallel Approaches to Simulations of Solvated Biopolymers. C. L. Brooks and W. S. Young 3. Contributed Papers I, Mostly Ab initio (chair: T. Mattson) Tuesday Morning, March 15 -------------------------------------------------------------- Parallelization of a Multireference Configurations Interaction Program - the Parallel COLUMBUS Program, H. Lischka Implementation of GAMESS in Parallel. T. Windus M.W. Schmidt, K.K. Baldridge, J.A. Boatz, and M.S. Gordon Computational Chemistry on Fujitsu Parallel Computers: First Experiences. R. Nobes, F. S. Battle, R.A. Edberg, and P.A. Wielopolski Ab initial quantum chemistry on a workstation cluster. D. Turner, G. Trucks, and M. Frisch Efficient Parallel Computation of Electron Transfer Resonance Matrix Elements between GVB wavefunctions: Algorithm Design and Chemical Results. E. P. Bierwagon, T. R. Coley, and W. A. Goddard Parallel and Distributed algorithms for Pseudospectral Electronic Structure Calculations. D. Chasman, L. Wang, and R. Friesner 4. Contributed Papers II, Mostly MD (chair: S. Chin) Thursday Afternoon, March 17 ------------------------------------------------------ Biomolecular Structure Prediction with Parallelized PROTEAN2 and Neural Networks. J. A. Lupo, S. B. Fairchild, R. Pachter, and W. Adams Portable Molecular Dynamics Software for Parallel Computing, T. Mattson and G. Ravishanker Particle-Processor Assignment in Parallel Molecular Dynamics. W. Scott, F. Muller-Plathe, W. F. van Gunsteren Classical and Quantum Molecular Dynamics Simulation on Distributed memory Massively Parallel Computers. Z. Li, R. B. Gerber, and C.C. Martens Simulated Annealing simulations for Biopolymer Structure Prediction. Z. Wang, R. Pachter, and W. Adams Computational Chemistry on Kendall Square Research KSR/Series Computers. D. Zirl ================================================= Listed below is the program for the "Chemical Similarity and Superposition" session at the ACS in Denver. The session will be held on the morning of Monday March 14 at the Marriott 8:30 A. Lipkus. "Ordering chemical structures for database browsing." 9:00 J.M. Barnard "Choice of structural descriptors for similarity measurement." 9:30 R. Upton "Use of pharmacophore identification with 3D databases." 10:00 C. Burt "3D molecular similarity calculations in the design of bioactive compounds." 10:30 M. Miller "SQ: a program for producing rapid molecular superpositions." 11:00 D.P. Yee "A measure of protein structural similarity: how tightly are proteins clustered into families." 11:30 R. Nussinov "Surface description, biomolecular recognition (docking), and sequence-order independent substructural motifs in proteins." Details are in the Feb. 7 C&E News pg. 66. ================================================= Listed below is the program for the "Applications of Computer-Aided Molecular Design: Agrochemicals, Materials, and Pharmaceuticals" symposium which will be held at the Spring ACS National Meeting in San Diego, March 13-17, 1994. The symposium is aimed at describing practical applications of molecular modeling techniques, i.e. what products have been designed using CAMD? We hope to see you there. M. K. Holloway, C. H. Reynolds, H. Cox (organizers) Monday Afternoon, March 14 Pharmaceuticals M. K. Holloway, Presiding De Novo Design: Ligand Construction and Prediction of Affinity, Garland M. Marshall, Washington University. De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding Sites: Applications to Thermolysin, Regine S. Bohacek, Ciba-Geigy. Novel Methods for De Novo Drug Design. Mark A. Murcko, Vertex. On Beyond CAVEAT: Development of CLASS and the Databases TRIAD and ILIAD, Paul A. Bartlett, UC Berkeley. Application of Novel Structural Representations to Computer-Aided Molecular Design, Gerald M. Maggiora, Upjohn. Computer Aided Design of New Drugs Based on Retrometabolic Concepts, Nicholas S. Bodor, University of Florida. Molecular Dynamics Simulations of Biomembranes: An Aid in Understanding Membrane Permeation by Drugs, Terry R. Stouch, Bristol-Myers Squibb. Computer-Aided Design of Rhinovirus Screening Panel by Molecular Response and Genetic Algorithms, Edward P. Jaeger, Sterling Monday evening, March 14 Sci-Mix poster session A Sequence-Coupling Approach to Predicting HIV Protease Cleavage Sites in Proteins, K. C. Chou, Upjohn. RMS Analysis of Conformation Space: Application to Two Peptide Antagonists of Endothelin, Judith C. Hempel, BioSym. Developing 3-D QSAR Models Using APEX-3D: Methodology and Applications, Erich R. Vorpagel, BioSym. The Application of Rapid Combined Electrostatic and Steric Molecular Similarity Calculations in Drug Design, David M. Ricketts, BioSym. Exhaustive Search for Molecular Linkers in Structure-Based Drug Design, Peter W. Rose, Agouron. Replacement of the Phosphate Linkage in Oligodeoxynucleotides by an Amide Linkage: A Molecular Mechanics and Dynamics Study, Romain M. Wolf, Ciba-Geigy, Basel. Estimation of Molecular Lipophilicity: Treatment of Flexible Heterocycles, Vellarkad N. Viswanadhan, Gensia An AM1 Examination of Captopril and its Demethylated Analogue, Brian T. Luke, IBM. Energetic Trends in Template-Host Interactions: Computer Simulations of Template Binding Within Zeolitic Structures, D. W. Lewis, The Royal Institution of G.B. Why the Siloxanes are Different?, S. Grigoras, Dow Corning Computational Studies of Methanol Adsorption in Zeolites, J. D. Gale, Imperial College, London Molecular Modeling of Poly(acrylic acid), PAA, and Poly(methyl acrylic acid), PMA, M. R. Ravi, Univ. of Illinois at Chicago A Genetic Algorithm Framework for Computer-Aided Molecular Design, V. Venkatasubramanian, Purdue Mechanistic Study of Nitriding Process on Fe(100) and Ni(100) Surfaces, H. Cheng, Air Products & Chemicals Hydrogen Adsorption and Dissociation on Pd and Cu Surfaces, T. Klitsner, Sandia Design and Synthesis of 5,6-Dihydro-4H-1,3,4-Oxadiazines as Potential Octopaminergic Insecticides, Mark A. Dekeyser, Uniroyal Optimal Experimental Designs for (Possibly) Censored Data, D.M. Borth, Uniroyal Tuesday Morning, March 15 Pharmaceuticals M. K. Holloway, Presiding Protein Structure Prediction: Implications for Drug Design, Fred E. Cohen, UCSF Structure-Based Design of HIV-1 Protease Inhibitors Employing a Simple Method for Predicting Activity, M. Katharine Holloway, Merck. De Novo Design of Potent Nonpeptide Cyclic Ureas as HIV Protease Inhibitors, Patrick Y.S. Lam, DuPont-Merck. Molecular Modeling of Amiloride Analogs, Carol A Venanzi, NJIT. A Molecular Modeling and Molecular Biology Investigation of the Alpha 1 Subtypes: The Design of Selective Inhibitors, Frank K. Brown, Glaxo. A Combined Synthetic and Computational Approach Towards the Design of Novel Pyrrolidine Substance P Inhibitors, James P. Rizzi, Pfizer. Molecular Modeling and QSAR Studies in Pursuit of Highly Potent Substituted Octanoamide Angiotensin II Receptor Antagonists, Donald B. Boyd, Lilly. Tuesday Afternoon, March 15 Materials C. H. Reynolds, Presiding Molecular Dynamics Simulations of Carbyne Network Polymers, K. Merz, Jr., Pennsylvania State Univ. Design of Molecular Conductors and Superconductors, R. C. Haddon, AT&T Bell Labs Molecular Simulation and Design of Photoconductors, P. M. Kazmaier, Xerox Applications of Atomistic Simulations to Design of Materials, W. A.Goddard, California Institute of Tech. Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces, S. J. Fitzwater, Rohm and Haas Computer Aided Design of Polymers for Gas Separation Membranes, S. H. Jacobson, Hoechst Celanese A Comparison of PM3, Local Density Functional Theory, and Experiment: The Geometry and Dipole Moments of Aromatic Heterocyclics, J. M. McKelvey, Eastman Kodak Computational Analysis of Azine-N-Oxides as Candidate Energetic Materials,J. P. Ritchie, Los Alamos Wednesday Afternoon, March 16 Agrochemicals H. Cox, Presiding Molecular and Brownian Dynamics of Proteins, J. Andrew McCammon, Univ. of Houston Semi-Empirical Quantum Chemical Probes of Mechanism of Chorismate Mutase, Stephen B. Bowlus, Sandoz Rational Design of Novel Ergosterol Biosynthesis Inhibitor Fungicides, Charles H. Reynolds, Rohm & Haas Insect Aggregation Pheromone Response Synergized by "Host-type" Volatiles: Molecular Modeling Evidence for an Allosteric Mechanism in Carpophilus Hemipterus (Coleoptera), Richard J. Petroski, USDA, Peoria Combined Use of Linear and Nonlinear Multivariate Analyses in SAR Studies: Application to Chemoreception, D. Domine, CTIS, Lyon Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by Computer-aided Molecular Modeling, Stephen O. Duke (USDA, MS) Thursday Morning, March 17 Agrochemicals H. Cox, Presiding The Use of QSAR in the Design of Agrochemicals, Corwin Hansch, Pomona College Experimental Design in Organic Synthesis, Lawrence H. Brannigan, Monsanto Tautomeric Equilibria of Bioactive Compounds Determined from Partition Measurements, A.J. Leo , Pomona College The Design of Insecticidal Uncouplers, David M. Gange, American Cyanamid The Use of Predictive Toxicology in the Optimal Design of New Chemicals, Vijay K. Gombar, Health Designs Comparison of in vivo and in vitro Toxicity Tests Co-inertia Analysis, J. Devillers, CTIS, Lyon QSAR and Computational Chemistry: Pollution Prevention and Risk Assessment of Industrial Chemicals, Robert L. Lipnick, EPA ==================================================================== Below is the program for the Scientific Visualization and Multi-Media Symposium at the Spring ACS National Meeting in San Diego March 13-18th. Mark your calendars now and plan to stay through Thursday for an exciting time! Sincerely, James W. Cooper, jwcnmr@yktvmv.vnet.ibm.com Kevin P. Cross, kcross@cas.org Weige Xue, weigex@autodesk.com (the symposium organizers) ACS SPRING NATIONAL MEETING: COMPUTERS IN CHEMISTRY DIVISION PROGRAM FOR SCIENTIFIC VISUALIZATION AND MULTI-MEDIA SYMPOSIUM WEDNESDAY MORNING MARCH 16, 1994 8:45-8:55 Introductory Remarks 8:55-9:25 VISUALIZATION OF MULTIDIMENSIONAL NMR DATA, Robert D. Johnson, Peter Bluemler, Richter Rafey and Dominique Brodbeck, IBM Almaden Research Center 9:25-9:55 VISUALIZATION OF CHANGES ON ELECTRONIC PROPERTIES DURING CHEMICAL REACTIONS, James O. Currie, Jr., Pacific University 9:55-10:25 VISUALIZING MOLECULAR ELECTROSTATIC FIELDS, Richard Sefecka, David Silverman and Dan Platt, IBM T J Watson Research Center 10:25-10:30 break 10:30-11:00 VISUALIZING IR AND NMR SPECTROSCOPY, Charles B. Abrams, McGill University 11:00-11:30 COMPUTER GRAPHIC APPROACHES TO VISUALIZING BIOMOLECULAR INTERACTIONS, Arthur J. Olson, Molecular Graphics Laboratory, The Scripps Research Institute, 11:30-12:00 VISUALIZATION AND ANIMATION OF ORGANIC REACTIONS ON A PC. James W. Cooper and Bernard Landman, IBM Watson Research THURSDAY MORNING MARCH 17, 1994 9:00 - FACILITATING PROBLEM-SPECIFIC MOLECULAR VISUALIZATION: THE MIDASPLUS DELEGATE FACILITY, Conrad Huang, Eric Pettersen, Greg Couch, Thomas Ferrin, University of California, San Francisco. 9:30 - MOLECULAR MODELING AT THE METACENTER, Richard E. Gillilan, Cornell Theory Center. 10:00 - DEVELOPMENTS IN SCIENTIFIC VISUALIZATION AND MULTI-MEDIA, Mark E. Berger, Silicon Graphics. 10:30 - PROTEIN SURFACES AS TARGETS FOR STRUCTURE-BASED DRUG DESIGN, Brad A. Jameson, J. M. McDonnell, R. Wiaderkiewicz, Thomas Jefferson University. 11:00 - MAPPING CONFIGURATIONAL HYPERSPACE IN PROTEINS, Leo S. D. Caves, J. D. Evanseck, M. Karplus, Harvard University. 11:30 - ANIMATION OF CHEMICAL REACTIONS: NEW TOOLS FOR ASSIGNING MECHANISM, Warren J. Hehre, Wavefunction, Inc. THURSDAY AFTERNOON MARCH 17, 1994 1:00 - A TOOL TO ENHANCE THE COMMUNICATION OF COMPLEX BIOMEDICAL CONCEPTS, Rod Cuddihee, Peter B. Goncalves, Sacred Heart University. 1:30 - MULTIMEDIA AND SCIENTIFIC VISUALIZATION IN CHEMICAL EDUCATION, John W. Moore, Paul F. Schatz, University of Wisconsin-Madison. 2:00 - VISUALIZATION OF ORBITAL POLARIZATION USING AVS, Doug A. Smith, The University of Toledo. 2:30 - DEVELOPMENT OF COMPUTER GRAPHIC VISUALIZATION AIDS FOR THE UNDERGRADUATE CHEMISTRY CURRICULUM, Nathan S. Lewis, Juniko Moody, Christopher W. Bryant, Mark Huber, Scott Townsend, Michael Medaglia, Anthony Molinaro, Andre Yew, California Institute of Technology. 3:00 - VISUAL CRYSTALLOGRAPHY, Erin N. Thornton, Anthony C. Hess, Chance R. Younkin, Battelle Pacific Northwest Laboratory. 3:30 - ADVANCED VISUALIZATION TECHNIQUES FOR POLYMER FLOW MODELING, Pascal J. B. Landi, Hoechst Celanese Corp. =============================================================== ------------------ Conference: Application of Computer-Aided Molecular Design in Chemicals, Materials, and Pharmaceuticals. Contact CHuck Reynolds, Rohm & Haas Co, 727 Norristown Rd. Spring House, PA 19477 (215-283-2315), e-mail:rs0chr@rohmhaas.com or Kate Holloway, Bldg. 42-3, Merck Research Labs, West Point, PA 19486, ph. 215-652-7425), e-mail: kate_holloway@merck.com Conference: Scientific Visualization and Multimedia Purpose: To highlight recent applications of scientific visualization or multi-media methods towards solving chemical problems of commercial or academic interest. Emphasis will be placed on molecular modeling and computational chemistry. Format: The organizers particularly encourage presentations illustrating the application of visualization and multi-media methods to solve specific chemical structure problems. Presentations which describe general methods for appropriately applying visualization methods are also welcome. Users of commercial products describing visualization of their research are welcome. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (March 13-18) 1994 meeting of the American Chemical Society in San Diego, CA. This is an invited symposium but their are a limited number of openings for additional speakers available. Please submit a draft of proposed to topics to one of the organizers by September 30th. ------------------------ Symposium: COMPUTATIONAL ORGANIC CHEMISTRY SPONSORS: ACS Divisions of Computers in Chemistry and Organic Chemistry CHAIRS: K.N. Houk (UCLA) and J.J. Urban (US Army ERDEC) FEATURED SPEAKERS WILL INCLUDE: N. L. Allinger U. of Georgia R. Bader McMaster Univ. C. Cramer Univ. of Minnesota J. Damewood Zeneca Pharmaceuticals G. Frenking Marburg J. Gao SUNY, Buffalo W. Jorgensen Yale J.A. McCammon Houston Q. McDonald Columbia L. Radom Canberra D. Salahub Montreal T. Stouch Bristol Myers-Squibb and many more... J.J. Urban U.S. Army Edgewood Research, Development & Engineering Center SCBRD-RTC (Bldg. E3160) Aberdeen Proving Ground, MD 21010-5423 410-671-3332 K.N. Houk Department of Chemistry and Biochemistry University of California, Los Angeles 405 Hilgard Ave. Los Angeles, CA 90024-1569 ========================================================== STRUCTURE AND REACTIVITY IN AQUEOUS SOLUTION Symposium to be held at the San Diego meeting of the American Chemical Society, Spring 1994 (Chris Cramer and Don Truhlar, organizers) Monday Morning, March 14, 1994 Structure and Reactivity in Aqueous Solution. Session I. Energetics. Session Chair: D. G. Truhlar (University of Minnesota, Dept. of Chemistry) J. Tomasi (University of Pisa, Dept. of Chemistry and Industrial Chemistry) When and How to Use Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian M. C. Zerner (University of Florida, Dept. of Chemistry) Modeling Electronic Spectroscopy in Solution D. A. Liotard (University of Bordeaux, Laboratory of Theoretical Chemistry) and G. D. Hawkins, G. C. Lynch, D. J. Giesen, J. W. Storer, C. J. Cramer, and D. G. Truhlar (University of Minnesota, Department of Chemistry) Implementation and Results of Quantum Mechanical Continuum Solvation Models A. D. J. Haymet (University of Sydney, School of Chemistry) The Dissociation of Water: Analysis of the CF1 Central Force Model of Water contributed - L. R. Pratt and G. Tawa (Los Alamos National Laboratory) Calculation of Electrostatic Contributions to Solvation Free Energies Using Continuum Models of Solvation Monday Afternoon, March 14, 1994 Structure and Reactivity in Aqueous Solution. Session II. Dynamics. Session Chair: C. J. Cramer (University of Minnesota, Dept. of Chemistry) S. L. Chan, P. Tole, and C. Lim (University of Toronto, Dept. of Medical Genetics) A Combined Quantum Mechanical and Continuum Dielectric Approach to Treating Reactions in Solution E. Clementi and G. Corongiu (Studi Superiori Sardegna, Centro Ricerca Sviluppo) A Liquid Water Model and Solution Studies from Molecular Dynamics with Quantum Mechanically Derived Potentials K. Ando and J. T. Hynes (University of Colorado, Dept. of Chemistry and Biochemistry) How Do Acids Ionize in Water? B. C. Garrett and G. K. Schenter (Pacific Northwest Laboratories) and D. G. Truhlar (University of Minnesota, Department of Chemistry) Effects of Nonequilibrium Solvation on Rates of Reaction in Aqueous Solution contributed - B. J. Schwartz and P. J. Rossky (UT Austin, Dept. of Chemistry) Quantum Nonadiabatic Simulation of the Aqueous Solvated Electron : Transient Spectroscopy and Solvation Dynamics Tuesday Morning, March 15, 1994 Structure and Reactivity in Aqueous Solution. Session III. Organic Reactions 1. Session Chair: G. R. Famini (U.S. Army ERDEC) A. Warshel (University of Southern California, Dept. of Chemistry) Semiempirical and Ab Initio Approaches for Simulation of Chemical Processes in Solution S. C. Tucker (University of California Davis, Dept. of Chemistry) Theoretical Models of Anisole Hydrolysis in Supercritical Water J. Gao (State University of New York Buffalo, Dept. of Chemistry) Simulating Chemical Reactions in Solution with the Combined Quantum Mechanical and Classical Approach J. Bertran, J. M. Lluch, A. Gonzalez-Lafont, V. Dillet, and V. Pirez (Autonomous University of Barcelona, Dept. of Chemistry) Transition State Structures: From Gas Phase to Solution contributed - V. B. Luzhkov and C. A. Venanzi (NJIT, Dept. of Chemistry) AM1/Langevin Dipole Study of Phenyl Ester Cleavage by Beta-Cyclodextrin Tuesday Afternoon, March 15, 1994 Structure and Reactivity in Aqueous Solution. Session IV. Organic Reactions 2. Session Chair: J. Damewood (Zeneca Pharmaceuticals) W. L. Jorgensen (Yale University, Dept. of Chemistry) Organic Reactions and Interactions in Water J.-L. Rivail (University of Nancy I, Laboratory of Theoretical Chemistry) Water Assisted Reactions in Aqueous Solution C. S. Wilcox (University of Pittsburgh, Dept. of Chemistry) Synthetic Systems for Molecular Recognition and Self-Assembly in Aqueous Solutions J. J. Gajewski and N. L. Brichford (Indiana University, Dept. of Chemistry) Factor Analysis of Solvent Effects on Reactions: Applications to the Claisen Rearrangement Wednesday Morning, March 16, 1994 Structure and Reactivity in Aqueous Solution. Session V. Hydrophobic Effects. Session Chair: D. Thirumalai (University of Maryland, Dept. of Chemistry) R. Breslow (Columbia University, Department of Chemistry) Hydrophobic and Antihydrophobic Effects on Organic Reactions in Aqueous Solutions J. B. F. N. Engberts (University of Groningen, Department of Chemistry) Enforced Hydrophobic Interactions in the Acceleration of Diels- Alder Reactions in Water S. J. Wodak and D. Van Belle (Free University of Brussels, Institute for Study of the Conformation of Biological Macromolecules) Influence of Water Models on Computed Hydration and Association Properties of Non-polar Solutes R. B. Hermann (Eli Lilly Research Laboratories) Development of Surface Area Methods for the Calculation of Hydrophobic Interactions contributed - E. M. Boczko and C.. L. Brooks, III (CMU, Dept. of Chemistry) The Unfolding Free Energy Surface for a 48 Residue Three Helix Bundle Thursday Morning, March 17, 1994 Structure and Reactivity in Aqueous Solution. Session VI. Proteins. Session Chair: J. Skolnick (Scripps Research Institute) K. M. Merz, Jr. and D. S. Hartsough (Penn State University, Dept. of Chemistry) Protein Dynamics in Aqueous and Non-aqueous Environments H. A. Scheraga (Cornell University, Dept. of Chemistry) Hydration of Amino Acids and Polypeptides L. Walters and D. Hecht (Scripps Research Institute, Dept. of Molecular Biology) Infrared Studies of Solvation Shell Hydrogen Bonding: Implications for Understanding Hydrophobic and Hofmeister Effects J. W. Petrich (Iowa State University, Dept. of Chemistry) Probing Solvation by Alcohols and Water with 7-Azaindole contributed - S.-B. Zhu, M. R. Philpott, and J. N. Glosli (IBM Almaden) Structure of Hydradtion Shells Near Surfaces Thursday Afternoon, March 17, 1994 Structure and Reactivity in Aqueous Solution. Session VII. DNA, Interfaces, and Electron Transfer. Session Chair: M. Berkowitz (University of North Carolina, Dept. of Chemistry) A. Pohorille and M. A. Wilson (UCSF, Dept. of Pharmaceutical Chemistry Molecular Dynamics Studies of Structure and Functions of Water- membrane Interfaces I. Benjamin (University of California, Santa Cruz, Dept. of Chemistry) Dynamics of Electron Transfer across the Water-Metal Interface X. Song and R. A. Marcus (Caltech, Division of Chemistry) Dynamics of Electron Transfers in Aqueous Solution D. L. Beveridge, R. Nirmala, K. McConnel, M. Young, and G. Ravishanker (Wesleyan University, Dept. of Chemistry) Molecular Dynamics of DNA Including Water and Counterions -- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Mar. 16 - 18, 1994 SCIENTIFIC COMPUTING IN DER THEORETISCHEN PHYSIK Workshop veranstaltet von der DMV-Fachgruppe "Scientific Computing" Berlin, 16. -- 18. Maerz 1994 Ziel dieses Workshops ist, die Kontakte zwischen den Fachleuten der Gebiete Computational Physics und Scientific Computing zu intensivieren. Angesprochen sind also Physiker, die rechenintensive Aufgaben innerhalb der Physik bearbei- ten, und Mathematiker, die sich mit der Entwicklung neuer Algorithmen fuer physikalisch interessante Probleme befassen. In den letzten Jahren gab es erhebliche Fortschritte in beiden Wissenschafts- gebieten;in der Computational Physics etwa durch die Anwendung von Multiskalen- Verfahren oder die Entwicklung neuer, physikalisch motivierter Algorithmen, im Gebiet des Scientific Computing durch (adaptive) Multilevel-Verfahren fuer partielle Differentialgleichungen und gewichtete Galerkin-Verfahren fuer sehr grosse Differentialgleichungssysteme. Willkommen sind sowohl Ueberblicksvortraege als auch Vortraege zu Einzelthemen. Insbesondere sollen numerische Probleme aus aktuellen physikalischen Fragestel- lungen sowie neue algorithmische Resultate mit Wirkung in der Theoretischen Physik vorgestellt werden. Wichtig ist, den Dialog zwischen den Disziplinen zu foerdern. Thematische Schwerpunkte sind etwa: o Numerische Loesung von partiellen Differentialgleichungen der Physik o Numerische Loesung von Transport-Gleichungen der Physik o Adaptive, gewichtete Galerkin-Verfahren fuer abzaehlbar unendliche Differen- tialgleichungssysteme. o Verfahren zur Loesung von Problemen der Statistischen Physik und Quantenfeld- theorie: moderne Monte-Carlo-Verfahren (wie Cluster-, Multilevel-Monte-Carlo- und Hybrid-MC-Verfahren) sowie alternative Zugaenge Moeglichkeiten zur Demonstration von Software werden geboten. Die Teilnahme ist offen fuer alle Interessierten, auch Nicht-Vortragende. Stu- denten hoeherer Semester, etwa im Stadium einer Diplomarbeit, werden ausdrueck- lich ermuntert teilzunehmen. Der Workshop war urspruenglich fuer Oktober 1993 geplant, wurde aber wegen Terminueberschneidungen im Bereich der Computational Physics in die naechste vorlesungsfreie Zeit verschoben. Er beginnt am 16. Maerz gegen Mittag und endet am 18. Maerz am Nachmittag, so dass diese Tage als An- bzw. Abreisetag dienen koennen. Veranstaltungsort ist das Institut fuer Informatik am Fachbereich Mathematik der Freien Universitaet Berlin. Es wird versucht, im Gaestehaus der Freien Universitaet und in einem Studenten- wohnheim ein Kontingent von Unterkuenften zu buchen. Diese vergleichsweise preisguenstigen Uebernachtungsgelegenheiten werden in der Reihenfolge der ein- gehenden Anmeldungen vergeben. Fuer unabweisbare Randkosten erheben wir Teilnahmegebuehren von DM 30,-. Diese sind vor Ort bar zu entrichten. Reise-, Verpflegungs- und Uebernachtungskosten traegt jeder Teilnehmer selbst. Auf Wunsch kann Hilfe bei der Beschaffung von Eintrittskarten fuer kulturelle Veranstaltungen geleistet werden. Falls Sie teilnehmen wollen, senden Sie uns bitte moeglichst rasch, spaetestens bis zum 30. Nov. 1993, die nachfolgende Anmeldung. E-mail: sctp-workshop@zib-berlin.de Post: DMV-Workshop SCTP Konrad-Zuse-Zentrum fuer Informationstechnik (ZIB) Heilbronner Str.10 D-10711 Berlin (Wilmersdorf) Telefon: (030) 89604-204 Fax: (030) 89604-125 Die Korrespondenz soll, soweit moeglich, per e-mail abgewickelt werden. Mit freundlichen Gruessen, die Organisatoren P. Deuflhard (*,**), H.C. Hege (*,+) und E. Sedlmayr (++) * Konrad-Zuse-Zentrum fuer Informationstechnik Berlin (ZIB) ** Fachbereich Mathematik der Freien Universitaet Berlin + Fachbereich Physik der Freien Universitaet Berlin ++ Fachbereich Physik der Technischen Universitaet Berlin ANMELDUNG Scientific Computing in der Theoretischen Physik Workshop der DMV Berlin, 16. -- 18. Maerz 1994 Name: ................................ Titel/Vorname: ......................... Adresse (bitte vollstaendig ausfuellen): Institut/Firma: .......................................................... Strasse: ................................................................. Postleitzahl: ................... Ort: ................................... Tel.: ........................... Fax: ................................... E-mail: .................................................................. Interessensgebiete: ........................................................... .......................................................................... Moechten Sie einen Vortrag halten ? Ja / Nein Falls ja, Titel: ......................................................... .......................................................................... Benoetigen Sie einen Rechner fuer Software-Demonstrationen ? Ja / Nein Rechnertyp/Betriebssystem: ............................................... Anreisetag: .......................... Abreisetag: ............................ Unterkunft: Benoetigen Sie Hilfe bei der Reservierung ? Ja / Nein Vom: ........... Bis: ........... Einzel- oder Doppelzimmer ? ............ Unterkunft im Studentenwohnheim / Gaestehaus ? Datum: ............................... ------------------------------ hier abschneiden ------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 6 - 8, 1994 *************************************************************************** A N N O U N C E M E N T SIXTH EUROPEAN BIOSYM USERS GROUP MEETING AMSTERDAM, APRIL 6 - 8, 1994 *************************************************************************** Dear BIOSYM User: Some time has passed since the last Users' Group Meeting. In fact, it was expected that not many people would attend in the second half of 1993, particularly because of the budget constraints many of us face these days. The next meeting is therefore planned this Spring, more specifically on April 7-8 in Amsterdam. Amsterdam was chosen because of the easy access,at least by plane, and the fact that hotel accomodation is not too expensive. The hotel we have chosen is about five minutes drive from the airport just outside Amsterdam. Please see below for Hotel details and room rates - you will need to book and pay for your hotel room yourself. There will be a Meeting Fee per attendee of $30 U.S. which will partially c over the cost of the meeting rooms, lunches and breaks. BIOSYM and other sponsors will pay the balance. We will collect the Meeting Fee at the meeting. Please find enclosed Agenda for the meeting Registration Form Please send in your Registration Form as soon as possible to Caroline Blase, BIOSYM Technologies GmbH, Schatzbogen 54, D-81829 Munich 82, or by Fax (49) 89 428150 so that the scientists from BIOSYM can prepare the information you are asking for. PLEASE DO NOT SEND ELECTRONIC MAIL OR REPLY TO THIS MESSAGE IF YOU WANT TO REGISTER. THANK YOU. Looking forward to seeing you in Amsterdam, on behalf of the User Group Committee presently consisting of Giorgio Bolis (Chairman), Robin Breckenridge, Reinhard Dolz, and Robert Meier ------------------ User Group Committee Giorgio Bolis - BOLIS@icil64.cilea.it Reinhard Dolz - doelz@urz.unibas.ch Robert Meier - Fax 31-46 767244 Robin Breckenridge - Robin.Breckenridge@PKFDDMM.PHARMA.sandoz.ch ------------------- Hotel Schiphol A4, Rijksweg A4 nr.3.2132 MA Hoofddorp Telephone 31-2526-75335, Fax 31-2526-86978 Room Rate Dfl.125 for 1 or 2 persons, Breakfast Dfl. 12.50 per person ------------------- SIXTH EUROPEAN BIOSYM USERS GROUP MEETING AMSTERDAM, APRIL 6-8, 1994 Wednesday, April 6, 1994 - Optional Events ======================== 09:00 - 17:00 "Mining Your Database for New Lead Compounds" - a free seminar on Drug Discovery Using Modeling & Database Searching. This seminar is jointly sponsored by BIOSYM, MDL Information Ssytems, and Silicon Graphics. Details will be sent to you soon, or you may call your local BIOSYM office for more information. 18:00 - 21:00 Quantum Chemistry dinner meeting at hotel - Paid for by attendees Organized by Dr. Betty Cousins *OR* 19:00 - 22:00 City Stroll and Dinner - Paid for by individuals Chance for informal conversations Thursday, April 7, 1994 ======================= 8:30 - 9:00 Coffee ----------- 9:00 - 9:15 Introduction to Meeting by Dr. Giorgio Bolis 9:15 - 9:30 Overview of Workshop Agenda by Chris Herd - BIOSYM 9:30 - 11:00 Workshop #1 How to get results into presentation, publication, or documentation materials. Special vizualization techniques, etc. ------------- 11:00 - 11:15 Coffee ------------- 11:15 - 12:45 Workshop #2 - two concurrent sessions - attend one "Discover: Forcefields/Organometallics and an Alterantive to Cutoffs, the Cell Multipole Method OR "Integrated Protein Structure Solution using Felix & NMRchitect: Zinc Rubredoxin" --------------- 12:45 - 13:45 Buffet Lunch --------------- 13:45 - 15:15 Workshop #3 - two concurrent sessions - attend one "Uses of DelPhi/Solvation: Self Consistent Approach to Solvation Effects in Small Molecules" OR "How to Build & Use 3D QSAR Models" ------------- 15:15 - 15:30 Coffee ------------- 15:30 - 17:00 Workshop #4 - two concurrent sessions - attend one " ProteinHomologyModeling - Killer T-Cell Serine Protease" OR "How to use Ludi in the Design of Peptidomimetics" 17:00 - 18:00 User Affairs - Report from Committee Options for Future Meetings by Attendees Discussion Session - Vote on Future by Attendees ---------------- 20:00 Buffet Dinner with Wine hosted by BIOSYM - Pay Bar Follows Friday, April 8, 1994 ===================== 9:00 - 10:30 Platforms, Operating Systems, Licensing, etc - Presentation by BIOSYM Discussion by All --------------- 10:30 - 10:45 Coffee --------------- 10:45 - 11:15 The BIOSYM/MDL Relationship by Chris Herd 11:15 - 12:15 Presentations by Hardware Vendors ------------- 12:15 - 13:15 Lunch -------------- 13:15 - 14:00 Announcements from Committee Wrap-up Discussions, and farewell ========================================================================== REGISTRATION FORM SIXTH EUROPEAN BIOSYM USERS GROUP MEETING AMSTERDAM, APRIL 7-8, 1994 Please return this form as soon as you can to: Caroline Blase, BIOSYM Technologies GmbH, Schatzbogen 54, D-81829 Munich 82, or by Fax (49) 89 428150 PLEASE DO NOT SEND EMAIL OR REPLY TO THIS MESSAGE IF YOU WANT TO ATTEND Name Organization Address Phone Fax o I will attend the BIOSYM User Meeting on April 7/8 in Amsterdam. I understand that the attendee fee of $30 will be payable at the meeting. o I will attend the Quantum Dinner on April 6 in Amsterdam This Dinner is organized by Dr. Betty Coussens of DSM Phone 31-46 760117 Fax 31-46 767244. Please contact her for details of the event o I will arrive on Wednesday afternoon and am interested in the City Stroll & Dinner. Please send me more information nearer the date. The following workshops are important to me: o Presentation/publication techniques o Discover: Forcefields/Organometallics and an Alternative to Cutoffs o Integrated Protein Structure Solution using Felix & NMRchitect: Zinc Rubredoxin o DelPhi/Solvation: Self Consistent Approach to Solvation Effects in Small Molecules o How to Build & Use 3D QSAR Models o How to use Ludi in the Design of Peptidomimetics o Protein Homology Modeling - Killer T-Cell Serine Protease o I will attend the User Group Dinner on Thursday evening, hosted by BIOSYM. o I cannot attend the BIOSYM User Meeting this year but I am interested in future meetings. The user group comittee would like to appreciate the help of BIOSYM received in organizing this meeting, and the financial support from BIOSYM and vendors to get the event happen. Particular thanks go to Christine Sheppard. Regards Reinhard [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 15 - 16, 1994 Zuerich Lock & Key That one is a meeting at ETH (Zuerich) commemorating the 100th anniversary of Emil Fischer postulating the "Lock & Key" concept. It is intended as a follow-up to the receptor research conference at Verbier (CH) (10.-14.4.), so there will be invited talks only. Lectures include: T.L.Blundell, F.Cramer, R.Huber, G.Jung, J.-M.Lehn, R.Hoffmann (at the banquet), M.F.Perutz, R.Poljak, G.Burnstock, H.Moehler, E.Mutschler and H.Kubinyi. Contact: LOCK + KEY c/o Bureco AG Postfach CH-4310 Rheinfelden Switzerland Charges: SFr 250.- (before 28.Feb.) 300.- (after 28.Feb.) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 19-20, 1994 ****************** CORNELL THEORY CENTER **************** Scientific Visualization using IBM Data Explorer ************************ WORKSHOP *********************** The Cornell Theory Center will hold a workshop April 19-20, 1994 to train researchers and programmers in the use of IBM's Visualization Data Explorer software (DX). The goal of the workshop is to enable participants to design scientific visualization, animated or still, with emphasis on large 3D scalar and vector fields. DX allows point-and-click program design and animation, providing an easily learned, flexible 3D graphics environment. A second event, the Molecular Graphics and Animation Workshop, will take place immediately following this workshop, April 21-22, 1994. See the announcement for details. Applicants are invited to attend either workshop or both. DX is an X-client which runs on the IBM RISC System/6000, IBM Scalable POWER Parallel System SP1, Silicon Graphics IRIS Indigo and IRIS Crimson, Hewlett-Packard 700 series, SUN SPARCstation, and IBM POWER Visualization Server. Program design, exploration of data sets and still image production can all be done on the workstations. The workshop will focus on the new release of DX, version 2.0. This two day workshop will offer instruction and lab time on the Theory Center's IBM RISC System/6000 serial cluster. Topics covered by the workshop will include: Overview of Visualization Creating a program Introduction to DX Importing data Creating macros Building a Visual Program Advanced modules Participants must have prior experience with the UNIX operating system. The workshop will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Accommodations Blocks of rooms will be held at the hotels listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $64 per night Release date: 3/28/94 Statler Hotel Cornell University Campus 607/257-2500 FAX: 607/257-6432 Rates start at $72 per night Release date: 3/21/94 Other nearby hotels (Note- room blocks NOT reserved): Collegetown Motor Lodge 312 College Avenue, Ithaca 607/273-3542, 800/745-3542 FAX: 607/272-3542 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply: Due to restricted space, registration for this workshop is limited. Preference will be given to those researchers who have already received an allocation at the Theory Center. The completed application form, along with payment, must be received by March 21, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Payment scale, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 Applicants will be notified by March 25 1994. REGISTRATION FORM Scientific Visualiziation using IBM Data Explorer Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: __ (required to set up new supercomputer accounts) List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by March 21, 1994. Send to: Jeanne Miller Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 21 - 22, 1994 ***************** CORNELL THEORY CENTER ***************** Molecular Graphics and Animation Workshop ************************ WORKSHOP *********************** The Cornell Theory Center will hold a workshop April 21-22, 1994 to cover the basic principles of Molecular Graphics using the IBM Visualization Data Explorer (DX) software in combination with a publicly-available chemistry module suite (CM) written at the Theory Center. Although some previous DX experience is desirable, a SHORT introduction to DX will be included with the workshop. A second event, Scientific Visualization using IBM Data Explorer, will take place immediately preceeding this workshop, April 19-20, 1994. See the announcement for details. Applicants are invited to attend either workshop or both. The workshop will cover the theory and use of the basic molecular graphics constructs such as space-filling and stick models, ribbon representations and molecular surfaces. Visualization of electrostatic fields, quantum mechanics and dynamics may also be covered. Little or no previous chemistry or computer graphics training is assumed. Good video animation practices will be discussed. Participants will have access to RS6000 workstations running the latest version of DX (2.0) and have the opportunity to create an animated video if time permits. The use of DX in conjunction with virtual reality hardware (a Tekrontix stereo display and Flock of Birds motion trackers) will also be discussed. Additional advanced topics of Module writing and parallelism may be included if there is sufficient interest. Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their visualization projects. Participants must have prior experience with the UNIX operating system. The workshop will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Accommodations Blocks of rooms will be held at the hotels listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $64 per night Release date: 3/28/94 Statler Hotel Cornell University Campus 607/257-2500 FAX: 607/257-6432 Rates start at $72 per night Release date: 3/21/94 Other nearby hotels (Note- room blocks NOT reserved): Collegetown Motor Lodge 312 College Avenue, Ithaca 607/273-3542, 800/745-3542 FAX: 607/272-3542 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply Due to restricted space, registration for this workshop is limited. Preference will be given to those researchers who have already received an allocation at the Theory Center. The completed application form, along with payment, must be received by March 21, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Payment scale, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 Applicants will be notified by March 25, 1994. REGISTRATION FORM Molecular Graphics and Animation Workshop Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: __ (required to set up new supercomputer accounts) List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by March 21, 1994. Send to: Jeanne Miller Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 24 - 28, 1994 FIRST WORLD CONGRESS ON COMPUTATIONAL MEDICINE, PUBLIC HEALTH, AND BIOTECHNOLOGY Place:Hyatt Regency Hotel, Austin, Texas Due to a confusion in the electronic distribution of the congress announcement and deadlines, as well as incorrect deadlines appearing in a number of society newsletters and journals, we are extending the abstract submission deadline for this congress to 31 December 1993. We apologize to those who were confused over the differing deadline announcements and hope that this change will allow everyone to participate. For congress details: To contact the congress organizers for any reason use any of the following pathways: ELECTRONIC MAIL - compmed94@chpc.utexas.edu FAX (USA) - (512) 471-2445 PHONE (USA) - (512) 471-2472 GOPHER: log into the University of Texas System-CHPC select the Computational Medicine and Allied Health menu choice ANONYMOUS FTP: ftp.chpc.utexas.edu cd /pub/compmed94 (all documents and forms are stored here) POSTAL: Compmed 1994 University of Texas System CHPC Balcones Research Center 10100 Burnet Road, 1.154CMS Austin, Texas 78758-4497 SUBMISSION PROCEDURES: Authors must submit 5 copies of a single-page 50-100 word abstract clearly discussing the topic of their presentation. In addition, authors must clearly state their choice of poster, contributed paper, tutorial, exhibit, focused workshop or birds of a feather group along with a discussion of their presentation. Abstracts will be published as part of the preliminary conference material. To notify the congress organizing committee that you would like to participate and to be put on the congress mailing list, please fill out and return the form that follows this announcement. You may use any of the contact methods above. If you wish to organize a contributed paper session, tutorial session, focused workshop, or birds of a feather group, please contact the conference director at mwitten@chpc.utexas.edu . The abstract may be submitted electronically to compmed94@chpc.utexas.edu or by mail or fax. There is no official format. If you need further details, please contact me. Matthew Witten Congress Chair mwitten@chpc.utexas.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 26 - 29, 1994 INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE April 26-29, 1994 Presented by The North Carolina Supercomputing Center and Gaussian Inc. MCNC North Carolina Supercomputing Center 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 North Carolina Supercomputing Center (NCSC) is pleased to offer "Introduction to Gaussian: Theory and Practice." This four day workshop will be presented in conjunction with Gaussian, Inc., on April 26-29, 1994 at NCSC in Research Triangle Park, North Carolina. The workshop provides an overview of the Gaussian software package and introduces participants to electronic structure methods. This workshop will also provide an exellent review for researchers currently active in the field. Attendance is open to researchers at all levels of academic, government and industrial research. Gaussian 92/DFT is a user-friendly set of programs for performing ab initio, density functional, and semi-empirical molecular orbital calculations. This workshop provides an introduction to the underlying theory along with practical pointers. All of the ab initio and density functional methods available in Gaussian 92 will be covered, along with discussion on choosing methods appropriate to the chemistry being studied. Additional topics will include estimating computer resource requirements and dealing with computational difficulties. INSTRUCTORS: Dr. Michael J. Frisch Lorentzian, Inc. Prof. H. Bernard Schlegel Wayne State University Prof. John A. Pople Northwestern University Dr. Douglas J. Fox Gaussian, Inc. AGENDA: o Building Gaussian Input Decks o Model Chemistries (basis sets, level of theory) o SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) o Stability and Convergence of SCF Wavefunctions o Geometry Optimization: Techniques for Finding Energy Minima o Studying Transition States: Optimization and Reaction Paths o Electron Correlation Methods o Excited States via CI Singles o Interpretation of Results and Molecular Properties o Solvent Effects on Molecular Electronic Structure o Gaussian Utilities o Guidelines for Choosing Algorithms and Estimating Resources o Density Functional Methods TRAINING MATERIALS There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions will be available until the building closes at 5:00pm. Workshop participants will be provided with a class computer account, of limited allocation, on NCSC's CRAY Y-MP for use during the hands-on workshop sessions. Each workshop participant will also be provided a copy of the lecture notes, a copy of the Gaussian 92 User's Guide, and a copy of "Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian." THE TRAINING FACILITY Our training facility has 15 DEC Alpha AXP (OSF/1) workstations equipped with color monitors for state of the art graphics training. The number of students must be limited to allow adequate training to all attendees. GAUSSIAN 92/DFT AVAILABILITY Gaussian software is available on our CRAY Y-MP supercomputor to North Carolina academic and licensed commercial users. For account information, people from North Carolina academic institutions should send electronic mail to to request account information; interested corporate users should contact our Business Development Office at 919-248-1133. REGISTRATION Registration is first-come-first-served based upon receipt of payment and the completed registration form. Please fill out a separate form for each attendee and mail it to MCNC--Gaussian Workshop North Carolina Supercomputing Center Attn: Course Registrar P.O. Box 12889 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 Cancellations must be made at least 2 weeks prior to course starting date to receive a refund. Hotel selections will be mailed to conference participants. Hotel, travel, and meals are at the separate expense of participants, except for lunches and refreshments which will be provided. DEADLINES: Receipt of Registration Materials: March 25, 1994 Receipt of Registration Fee: April 8, 1994 Receipt of Cancellations to receive refund: April 15, 1994 Receipt of Notification of Substitution: April 22, 1994 REGISTRATION FEE: $ 1,400 General Registration $ 1,200 Government or Nonprofit Organization $ 1,200 MCNC Partner* and For-Profit Company $ 1,000 MCNC Partner* and Government/Nonprofit Organization $ 150 Academic * Attendees employed and enrolled by a company having a partnership agreement with MCNC. This includes sponsors of the IAC, Supercomputing Collaborative Research Partnerships, and MCNC affiliated companies. REGISTRATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Please indicate your Research Status (check one): Faculty _______ University Research Staff _______ Postdoctorate ______ University Non-Research Staff ______ Graduate Student ______ Government _______ Undergraduate Student _______ Industrial ______ Other ______ Payment method: -- Check or Money Order ( make payable to MCNC) -- Purchase Order (please attach) This notice is sent without warranty of any kind, expressed or implied by Gaussian, Inc. or MCNC. Gaussian and Gaussian 92 are trademarks of Gaussian, Inc. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 27 - 29, 1994 FIRST ANNOUNCEMENT 15th Annual West Coast Theoretical Chemistry Conference to be held April 27-29, 1994 at Sandia National Laboratories, Livermore, California This is the preliminary announcement of the West Coast Theoretical Chemistry Conference (WCTCC). The WCTCC brings together theoretical chemists with a wide range of interests including quantum chemistry, classical and quantum dynamics, and statistical mechanics. The conference is organized into five sessions, each with an invited speaker and several short contributed talks. Additionally there will be two extended poster sessions, a banquet, and a conference reception. Participation by students and post-docs is especially encouraged. Limited funds will be available to help with their conference expenses. The 1994 WCTCC invited speakers are: Prof. Jan Almlof, Univ. Minnesota Prof. William Hase, Wayne State Univ. Prof. Toshiko Ichiye, Washington State Univ. Prof. Peter Kollman, Univ. Calif., San Francisco Prof. Doreen Leopold, Univ. Minnesota For a conference registration form, please send your name, address, and email address to Dr. Michael Colvin, Sandia National Laboratories via email (mecolv@ca.sandia.gov) or fax (510-294-2234). Registration materials will be sent out in early January. If you have additional questions about the conference, please phone Dr. Celeste Rohlfing, Sandia National Laboratories at (510) 294-2763. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May 2 - 7, 1994 IX QTP School on Molecular Orbital Theory Dear Colleague: In your research, do many questions about molecular structure, spectra and reactivity arise? The Florida Quantum Theory Project offers the ninth edition of their popular one-week short course that will help you to answer the following questions: What is the structure of a proposed novel compound? What is the activation barrier for a potential reaction mechanism? How can I predict where to look for the vibrational or electronic spectra of a molecule to identify it? What are the structures, spectra and energetics of transient reaction intermediates? How can I assess the effect of adding a substituent on the color of a dye molecule without synthesis? Can I inexpensively screen functional molecules, such as drug derivatives, to identify the best prospects for success? How can computer graphics provide a new perspective on chemistry? How can I better understand and evaluate the quantum chemical analysis that accompanies more and more articles in the best chemical journals? If such questions are important to you, we invite you to attend our course on molecular orbital theory. The course is designed for scientists who are active researchers and recognize the potential for applying molecular orbital theory to molecules in order to provide information that is otherwise unavailable and for managers, supervisors and research directors who may be interested in an overview of recent advances in computational quantum chemistry and how they may be employed to enhance the productivity of their research unit. We invite you to learn the current developments in empirical potentials from Nigel Richards; semiempirical molecular orbital methods, such as AM1, SAM1, CNDO and INDO, from Michael Zerner; ab initio SCF theory from Yngve Ohrn; and correlated methods, many-body perturbation theory (MBPT; also known as MP) and coupled-cluster (CC) theory from Rod Bartlett; augmented with computer graphics by George Purvis of CAChe Scientific; and modern density functional theory (DFT). John Watts and Nevin Oliphant will coordinate the laboratory exercises. The staff's expertise spans the range from biomolecular applications, through organic chemistry, to the highest levels of ab initio methods and DFT. Applications are brought to life by employing a wide variety of graphics techniques to visualize the formation of chemical bonds or the potentials that molecules exert upon each other. Computer applications in chemistry are becoming essential. This is an opportunity for your research group to enhance your computational capabilities to provide results to complement the other instrumental techniques at your disposal. In addition to providing lecture material to assist you to select the right methods and to appreciate their limitations, the intent of this course is to provide "hands-on" experience with state-of-the-art computer programs executing on CAChe Scientific workstations and QTP computers. To take advantage of inexpensive plane fares that include a Saturday night stay, the course is scheduled for semester break on the campus of the University of Florida, with arrival on Sunday, May 1, and recommended departure on Sunday, May 8, 1994. Lectures are presented in the morning and early afternoon, with computer lab sessions later in the afternoon. Optionally, the computers are also available to participants in the evenings and all day Saturday, May 7, for additional work on applications. We also devote time to hear about your research problems and try to assist you in using theoretical methods to help solve them. Social events include a welcoming reception Sunday evening and dinners Monday, Wednesday and Friday that are held at the best restaurants in the area. Tuition, which includes room, dinners, coffee and detailed lecture notes, is at an inclusive $1250 per person. Enrollment will be limited to 25 participants, housed in single rooms at the Reitz Union on campus. Companions are invited to accompany a participant by payment of an additional $100 to cover the social affairs and room increment. Registration plus a check or purchase order payable to the University of Florida Research Foundation will be required before April 15, 1994, and should be sent directly to me at the Quantum Theory Project, P.O. Box 118435, University of Florida, Gainesville, FL 32611--8435. Please send your address via e-mail to Mrs. Yanke in my office and she will send you a registration form by mail or fax if you prefer (yanke@qtp.ufl.edu). We hope that you or some of your colleagues will find our course to be of interest. If we can provide any further information, please call us. Sincerely, Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May 2 - 4, 1994 Dear Chemists: The AVS '94 International User Group Conference will be held on 2-4 May, 1994 in Boston, MA. Among the many technical and developers tracks, there is a general track being chaired by Doug Smith. The six talks which have been accepted for this track are: 1. Visualizing Properties of Atomic and Molecular Systems in AVS, Ken Flurchick, Lee Bartolotti and Mark Reed 2. Visualizing Time Dependant Data from Molecular Dynamics Simulations using AVS, Upul Obeysekare, Chas Williams and Robert Rosenberg 3. A Visualization Environment for Atomic Arrangement and Materials Design, Dr. S. A. Khaddai Blackett 4. Quasicrystal Modeling Using AVS Takashi Soma and Yasunari Watanabe 5. Processing and Visualization of Infared Images, Dr Yeng Bun 6. Visualization of Thermodynamic Properties of Gases, Mark Reed and Ken Flurchick Poster presentations are currently being solicited and reviewed for acceptance. For more information on submitting a poster or for information about the conference in general, contact me via any of the means below. Douglas A. Smith Assistant Professor Department of Chemistry and member, Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May 19 - 21, 1994 Subject: XXVII Midwest Theoretical Chemistry Conference The 1994 conference will be held on the campus of the University of Missouri in Columbia, MO and May 19-21. The co-organizers for this year's conference are Pat Plummer and John Adams. As has been the practice in past years, the conference will open with a reception on Thursday evening, and papers(in either oral or poster format) will be presented all day Friday and on Saturday morning The conference banquet will be held on Friday evening. In order to keep expens es down and thus to encourage the maximum amount of student participation (an important tradition of thi meeting), accommondations during the conference will available in University dormitories at a very reasonable price. Details con- cerning registration, accommondations, abstract format, etc., will be supplied in the second announcement and call for papers which will be mailed at the end of March. Questions may directed to either of the organizers c/o Chemistry Department University of Missouri-Columbia, Columbia, MO 65211, FAX 314-882- 2754 or Prof. Patricia Plummer, physplmp@mizzou1.missouri.edu, (314) 882-3053 Prof. John Adams, chem1059@mizzou1.missouri.edu, (314) 882-3245 To insure that you receive the 2nd announcement and call for papers, please drop a note to one of the organizers(e-mail preferred) indicating your interest [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May 21 - 25, 1994 Below is the 2nd announcement for the 2nd CCCC. Second Announcement and Call for Papers (Jan. 12/94 rev.) 2nd Canadian Computational Chemistry Conference Deuxieme Conference Canadienne en Chimie Computationelle Queen's University, Kingston, Ontario, Canada May 21-25, 1994 This is the second announcement of the 2nd CCCC and the second call for contributed papers and posters. Bringing together Computational Chemists from academia, government, and industry from around the world, the CCCC consists of invited talks, contributed talks, and poster sessions. The program is divided into four general subject areas: Applications of Computational Chemistry: Biological, Pharmaceutical, Material Science, and Chemical Electronic Structure Computations: Density Functional Theory and Ab Initio Methods Collision and Dynamics Computations Current and Future Trends Confirmed invited speakers (to date) A. Bandrauk (Sherbrooke) P. Mezey (Saskatchewan) R. Bartlett (Florida) G. Patey (U.B.C.) P. Brumer (Toronto) R. Poirier (M.U.N.) C. Bunge (U.N.A.M., Mexico) D. Salahub (Montreal) E. Carter (U.C.L.A.) J. Tirado-Rives (Yale) G. Diercksen (Max Planck Inst.) R. Wyatt (Texas) D.A. Dixon (Dupont) W. Yang (Duke) M. Dupuis (IBM) M. Zerner (Florida) S. Fraga (Alberta) T. Ziegler (Calgary) P. Kollman (U.C.S.F.) As well, there will be hardware and software vendor exhibits. Confirmed corporate participants (to date) Cray Research Silicon Graphics High Performance Computing Sun Microsystems IBM Travel: Kingston is accessible directly by bus and train from Montreal, Ottawa, and Toronto and by airplane directly from Montreal and Toronto. Registration: To encourage participation in the conference by undergraduate and graduate students, the conference registration fees for these students have been set slightly lower: Regular Student Plan A: $360.00 (CDN) $310.00 (CDN) Includes accommodation (4 nights), breakfasts, lunches, coffee breaks, and wine and cheese socials. The accommodation consists of a single room in the university residence. Regular Student Plan B: $200.00 (CDN) $170.00 (CDN) Includes lunches, coffee breaks, and wine and cheese socials. Alternate accommodation and restaurants are within walking distance of the conference site. Due to numerous inquiries, spousal and group accomodation/rates have been arranged. Contact Ken Edgecombe (see below) for details. NOTE: Registration deadline: Feb. 15, 1994 Registrations postmarked after Feb. 15, 1994, will be required to pay registration fees of $380.00 and $220.00 for Plans A and B, respectively. The corresponding student fees become $330.00 and $190.00. To register, send cheque or money order made payable to 2nd Canadian Computational Chemistry Conference along with registration information to: Dr. Ken Edgecombe Dept. of Chemistry cccc94@qucdn.queensu.ca Queen's University Kingston, Ontario FAX (613) 545-6669 Canada K7L 3N6 Organizing Committee for the 2nd CCCC: A. D. Becke, K. E. Edgecombe, V. H. Smith, Jr., D. M. Wardlaw, D. F. Weaver, Dept. of Chem., Queen's University Registration Form: -------------------------------------- Name: .............................................................. Address: ........................................................... ........................................................... ........................................................... e-mail: ............................................................ Phone: ........................ FAX: .............................. Status: __ regular __ student __ contributed poster __ attend only Registration Selection: Plan A:__ Plan B:__ Subject area: ...................................................... Title: ............................................................. ............................................................. ............................................................. ABSTRACT DEADLINE: April 1, 1994 Abstracts should be submitted in camera ready form and limited to one page. If submitted by e-mail use standard ASCII characters only. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May 23-27 1994 F.E.C.S. WORKING PARTY ON COMUTATIONAL CHEMISTRY DIVISION DE CHIMIE PHYSIQUE and GROUPE D'INFORMATIQUE CHIMIQUE of SOCIETE FRANCAISE DE CHIMIE *********************************************** * FIRST EUROPEAN CONFERENCE * * * * on * * * * COMPUTATIONAL CHEMISTRY * * * * * * E.C.C.C.1 * *********************************************** 23 -27 May 1994 UNIVERSITY OF NANCY I VANDOEUVRE-LES-NANCY (FRANCE) The conference will include invited lectures and contributions presented in poster form. Contribitions should deal with one of the main topics listed below or bear a relation to one of the lectures. MAIN TOPICS 1 - Molecular modelling and simulation (ab initio, semiempirical, molecular mechanics) 2 - Molecular dynamics and statistical mechanics 3 - Chemical databases 4 - Computer-assisted structure elucidation 5 - Computer-assisted drug design 6 - Molecular graphics 7 - Optimal experience planning PROGRAMME OUTLINE - Recent advances in quantum chemistry - N.C. HANDY (Cambridge) - Applications of computational chemistry to the modelling of organic reactivity in ground and excited states - M.A. ROBB (London) - Continuum solvation model for the condensed phase - J. TOMASI (Pisa) - Quantum chemical studies of reactivity in condensed phase - J. BERTRAN (Barcelona) - The fruitful interplay between computational and experimental chemistry - P. v. R. SCHLEYER (Erlangen) - Dynamics and statistical mechanics - W.F. van GUNSTEREN (Zurich) - Molecular mechanics: a survey of reecent development of potential energy functions for use in molecular statics and dynamics - K. RASMUSSEN (Lyngby) - Factual databases of physical and chemical properties: data cemeteries or useful research tools? - C. JOCHUM (Frankfurt am Main) - Knowledge acquisistion from datavbases of structural information - F.H. ALLEN (Cambridge) - Learning from reaction databases - J. GASTEIGER (Munich) - Extraction of information from multivariate data - S. WOLD (Umea) - Computational aspects of protein crystallography - G. BRICOGNE (Orsay + Cambridge) - Computer-assisted structure elucidation through spectroscopy - R. NEUDERT (Weinheim) - Structural design - N. Zefirov (Moscow) - Rational approach of drug design - G. MOREAU (Paris) - Electrostatics in molecular phenomena - G. NARAY-SZABO (Budapest) - Neural nets in chemistry - J. ZUPAN (Ljubljana) - Optimization and optimal experience planning - D.L. MASSART (Bruxelles) - Computer graphics - J. BRICKMANN (Darmstadt) - Concluding overview of the conference - G. RICHARDS (Oxford) PANEL DISCUSSIONS 1. Recent advances in chemistry-related software. 2. The conditions and problems of research in computational chemistry, particularly viewed by the young researchers. SCIENTIFIC COMMITTEE F. BERNARDI (Bologna) Chairman I. CERNUSAK (Bratislava) - J. GASTEIGER (Munich) - M.A. ROBB (London) E. SOULIE (Saclay) - K. VARMUZA (Vienna) ORGANIZING COMMITTEE J.L. RIVAIL (Nancy) Chairman E. SOULIE (Saclay) - C. TROYANOWSKY (Paris) Secretary REGISTRATION FEES Members of Chemical Societies affiliated to FECS ........... 1300 FF Members under 30 years ..................................... 1000 FF Other participants ......................................... 1800 FF CALL FOR PAPERS Poster communications should be proposed by sending a 200-350 words abstract before December 31st 1993. INFORMATION AND APPLICATION FORMS SCF / Division de Chimie Physique 10 rue Vauquelin F-75005 Paris Tel: (33) 1 47 07 54 48 Fax: (33) 1 43 31 59 45 If you are interested in participatind and/or receiving further details, please fill in and send the following to the above address: Name . . . . . . . . . . . . . . . . . . . . . . . . . . . First Name . . . . . . . . . . . . . . . . . . . . . . . . Affiliation . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May 29 - June 3 1994 NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS Pittsburgh, Pennsylvania May 29-June 3, 1994 Pittsburgh Supercomputing Center (PSC) is offering a five-day workshop on "Nucleic Acid and Protein Sequence Analysis," May 29-June 3, 1994. It is funded by a grant from the National Center for Human Genome Research of the National Institutes of Health. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in macromolecular sequence analysis. Emphasis will be on alignment of and pattern extraction from multiple sequences. Participants will gain practical experience on PSC's Cray C-90 and T3D in (1) comparing and aligning sequences, (2) identifying informative patterns in a set of sequences, and (3) using extracted informative patterns to identify related sequences. Researchers will also learn several approaches to database searching and multiple sequence alignment, how to use profile analysis effectively, and how to identify patterns in their sequences. Participants are encouraged to bring sequence analysis problems from their current research. Extensive documentation will be given at the outset on the VAX/VMS and UNICOS operating systems as well as on the specific programs to be employed in the workshop. No prior supercomputing experience is required. Workshop leaders are Dr. Gary Churchill, Cornell University, and Dr. Michael Gribskov, San Diego Supercomputing Center. A limited number of grants to cover travel and hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. The deadline for submitting applications is March 31, 1994. Enrollment is limited to 20 participants. An application form is below. Grants of supercomputing time to allow biomedical researchers to explore the appropriateness of supercomputing for their computational problems are available through a program funded by the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. * * * * * PITTSBURGH SUPERCOMPUTING CENTER NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS May 29-June 3, 1994 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) In order to attend the workshop, will you need funds for travel?___ lodging?___ Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. If you have requested travel funds, please include the cost of roundtrip air fare from your home to Pittsburgh and indicate the amount of travel funds you will need. ALL PARTICIPANTS WILL BE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Please return all application materials by MARCH 31, 1994 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, 412/268-4960, or send electronic mail to blankens@psc.edu. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun. 13 - 16 1994 Satellite Symposium of 8th International Congress of Quantum Chemistry THIRTY YEARS OF DENSITY FUNCTIONAL THEORY: CONCEPTS AND APPLICATIONS Cracow, Poland June 13-16, 1994 ORGANIZED BY JAGIELLONIAN UNIVERSITY under the auspices of THE INTERNATIONAL ACADEMY OF QUANTUM MOLECULAR SCIENCES 2nd (Last) Announcement December 1993 HONORARY CHAIRMEN: W. Kohn (USA) N.H. March (England) R.G. Parr (USA) CHAIRMAN: R.F. Nalewajski K. Guminski Department of Theoretical Chemistry Jagiellonian University R. Ingardena 3 30-060 Cracow Poland tel: (48-12) 33-63-77 ext. 212 fax: (48-12) 34-05-15 email: nalewajs@trurl.ch.uj.edu.pl ADVISORY BOARD J. Andzelm (USA) S.R. Gadre (India) J.L. Gazquez (Mexico) O. Gunnarsson (Germany) E.K.U. Gross (Germany) E.V. Ludena (Venezuela) J.P. Perdew (USA) J.A. Pople (USA) D.R. Salahub (Canada) V.H. Smith, Jr. (Canada) S.B. Trickey (USA) SPONSORS We thank the following institutions for sponsoring the Symposium: Committee for Scientific Research in Poland Ministry of National Education in Poland Polish Chemical Society Exxon Chemical International in Belgium Stiftung fuer Deutsch-Polnische Zusammenarbeit HONORARY COMMITTEE: Prof. Dr. Hab. A. Bielanski V-ce President of the Polish Academy of Science and Letters Prof. Dr. Hab. A. Chojnacki Technical University of Wroclaw Prof. Dr. Hab. A. Fulinski Jagiellonian University, Cracow Prof. Dr. Hab. Z. Galus President of the Polish Chemical Society, Warsaw Prof. Dr. Hab. A. Koj Rector of the Jagiellonian University, Cracow Prof. Dr. Hab. W. Kolos University of Warsaw, Warsaw J. Lassota President of the City of Cracow Prof. Dr. Hab. S. Olszewski Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw Prof. Dr. Hab. A. Pelczar Rector (1990-1993) of the Jagiellonian University, Cracow University, Cracow Prof. Dr. Hab. H. Ratajczak University of Wroclaw, Wroceaw Prof. Dr. Hab. A. Witkowski Jagiellonian University, Cracow ORGANIZING COMMITTEE: Chairman Prof. Dr. Hab. R.F. Nalewajski Secretaries Doc. Dr. Hab. E. Broclawik Dr. J. Mrozek Dr. T. Zyczkowska Members Doc. Dr. Hab. M. Witko Dr. J. Korchowiec A. Michalak R. Tokarz WELCOME TO CRACOW Cracow is a city closely linked to the history of the Polish State, serving for 500 years as capital of Poland. It was the center of Royal and ecclesiastic authority. Built according to typical Medieval principles, Cracow has changed its features over the centuries. Romanesque architecture of the early city gave place, in the 14th century, to the magnificent gothic churches and municipal buildings. Then Renaissance and Baroque palaces sprang up in the place of burghers' houses along the market square. The changed Medieval urban structure, and many historical monuments and masterpieces of architecture have survived to this day and age. In Medieval times the town Kazimierz, now a quarter of Cracow, was notable for its thriving Jewish community dating back to around the end of the 14th century onwards. This was a potent nucleus of Jewish culture and learning. There are a few surviving architectural monuments of Jewish religious architecture in Kazimierz, e.g., Remuh Synagogue. The most interesting historical monuments of the city include: Wawel The most magnificent of all Polish castles. The former royal residence, combining a Gothic- Renaissance castle and a Gothic cathedral erected on the fortified hill by the Vistula River. At present the castle houses the State Museum of Art, mainly of ancient Wawel art treasures, painting by old masters, historical furniture and textiles, collections of decorative art, and national relics, including Turkish tents captured at the battle of Vienna (1683). Of special value is the collection of Wawel renaissance tapestries. The Crown treasury contains the royal insignia and liturgical items dating from the 11th century onwards. The castle buildings are grouped around a beautiful arcaded courtyard. The cathedral (1320-1364) was built as a three- nave basilica with a transept, an ambit and a ring of chapels. Its interior is rich in works of great artistic and historical value. Here are the tomb-plates of Polish Kings. The cathedral vaults contain the tombs of kings and eminent men of Polish history. Collegium Maius This 15th century building has been raised using funds allocated to the University in Queen Jadwiga's Last Will. It is the oldest seat of the Cracow University founded in 1364. The building has survived in its Gothic form and now houses the Museum of the Jagiellonian University, bearing the name of the Jagiellonian Dynasty of Polish Kings, its most prominent benefactors. Main Market Square This square, shown in the cover picture, has received its overall design in the 13th century. Within short distance historical buildings of unique beauty and value can be seen. One of them is the ancient St. Mary's Basilica, from the tower of which every hour the bugle-call is sounded (a tradition commemorating events during the Tatar invasion in the 13th century), with its masterpiece altar by Wit Stwosz. The central structure in the Market Square is the picturesque (325 foot long) Cloth Hall and nearby St. Adalbert's Church, one of the oldest in Cracow. The visitors can enjoy the Old City panorama from the top of the Gothic City Hall tower. Here is also located the Wierzynek restaurant, the most famous in Cracow. The Barbican and St. Florian's Gate One of the few remaining parts of defensive walls surrounding the city in the Middle Ages. The city walls have been demolished in late 19th century. The former moat perimeter is now marked by a park surrounding the Old City. Near the surviving part of the city walls, in the vicinity of the St. Florian Gate, the Czartoryski Collection is located. One of its most famous painting is the Leonardo da Vinci "The Lady with an Ermine". ACCOMMODATION The participants will be accommodated in the "CRACOVIA" HOTEL**** Focha 1 st., 30-111 Cracow phone (48-12) 22-86-66 telex 0322341 fax (48-12) 21-95-86 in the single or double rooms. The price for the single room is 50$, and for double room is 35$ per person, including breakfast. The "Cracovia" hotel is situated near the historic center of Cracow and close to cultural attractions of the Old City. It is within walking distance (10 min.) to the new Campus of the Jagiellonian University, where the scientific sessions will take place. A limited number of lower priced rooms in student dormitories and hotels will also be available for interested participants. For example, "HOTEL NAUCZYCIELSKI" in Cracow (double rooms with shower) charges about 25 US$ per room (i.e. 12.5 US$ per person). The hotel has very convenient bus connections with the conference venue; they are situated within about 20 minutes walking distance. Organizers can help to make necessary reservations. However, due to hotel regulations, a confirmation of payment of the 40 US$ hotel deposit for each person is required. No reservation without the deposit will be made. The deposit should be transferred to the Symposium Bank Account given below, preferably together with the registration fee. REGISTRATION The cost of participation, including registration fee, lunches, banquet and reception, amounts to: a) Senior Participants (after Ph.D.): US$ 250 - if paid before April 15th US$ 300 - if paid after this date b) Students: US$ 100 - before April 15th US$ 125 - after April 15th c) Accompanying Persons: US$ 50 - covering banquet and reception only. The extra cost of a special programme for the accompanying persons, depending on their number, will be announced at the conference. Payment should be made by a bank transfer to the Symposium Account: BANK DEPOZYTOWO-KREDYTOWY W LUBLINIE II ODDZIAL W KRAKOWIE UL. SZPITALNA 15, 31-024 KRAKaW, POLAND Code BIC (2) (SWIFT address): DEKRPL PL Account number: 333401-592-151-4787 Reference: DFT Please note that personal cheques are not acceptable. For registration please fill in the enclosed form and return it before April 15th, 1994. REGISTRATION DESK The registration/information desk will be open in the hall of the "CRACOVIA" Hotel starting at noon, Sunday, June 12th. During the Symposium the conference office will work in the main hall of the Faculty of Chemistry, Ingardena 3 St. SCIENTIFIC PROGRAMME The scientific sessions will start at 9 a.m. on Monday, June 13th; the Symposium will end in the evening on Thursday, June 16th. All sessions will be held in the main lecture hall of the Faculty of Chemistry of the Jagiellonian University Ingardena 3 St., 30-060 Cracow A. Plenary and Invited Lectures Perhaps, due to a large number of already confirmed speakers, the Organizers will have to resort to parallel sessions of the invited lectures, devoted to more specific subjects, besides the plenary lectures covering topics of a more general interest. A number of shorter contributed talks are also foreseen within parallel sessions. The detailed schedule will be prepared (before the end of February) after the titles of all lectures are known. The current list of speakers: 1. J.A. Alonso (Valladolid, Spain) "Nonlocal Approximation to Exchange and Correlation. Application to Atoms and Clusters" 2. J. Andzelm (San Diego, USA) "Density Functional Method and Chemical Reactions" 3. R.F.W. Bader (Hamilton, Canada) "Chemistry and the Near Sighted Nature of the One-Electron Density Matrix" 4. E.J. Baerends (Amsterdam, the Netherlands) "Electron Correlation Induced Structure in the Kohn-Sham Potential" 5. A.D. Becke (Kingston, Canada) "Exchange-Correlation Approximations: Beyond the GGA" 6. R. Car (Lausanne, Switzerland) "Microscopic Modelling of Materials by Combining Molecular Dynamics with Density Functional Theory" 7. H. Chermette (Lyon, France) "Use of Gradient-Corrected Density Functionals in Chemistry: Which One to Choose" 8. J. Cioslowski (Tallahassee, USA) "Rigorous Definitions of Density Functional Theory Concepts from the Topological Theory of Atoms in Molecules" 9. B.M. Deb (Chandigarh, India) "Time-Dependent Quantum Fluid Dynamics Involving Electron Densities of Noble Gas Atoms" 10. B. Delley (Zurich, Switzerland) "DMol, Advances, Benchmarks, Applications" 11. D.A. Dixon (Wilmington, USA) "Molecular Properties from the Density Functional Theory" 12. R. Dreizler (Frankfurt am Main, Germany) "DFT of Field Theoretical Systems" 13. B. Dunlap (Washington, USA) "Density Functional Studies of Fullerenes and Special Magnetic Clusters" 14. G. Fitzgerald (Eagan, USA) title to be announced 15. L. Fritsche (Clausthal, Germany) "An Alternative Density Functional Theory of Superconductivity" 16. S.R. Gadre (Poona, India) title to be announced 17. J.L. Gazquez (Mexico City, Mexico) "The Hard and Soft Acids and Bases Principle: an Atom in Molecules Viewpoint" 18. P. Geerlings (Brussels, Belgium) "Finite Difference SCF and CI Calculations of Density Functional Theory Based Local and Global Molecular Properties (Hardness, Softness, Electronegativity): Applications to Reactivity Problems" 19. S.K. Ghosh (Bombay, India) title to be announced 20. M.S. Gopinathan (Madras, India) "Effect of Relativity and Correlation on Atomic Properties in the Density Functional Theory" 21. O. Goscinski (Uppsala, Sweden) title to be announced 22. E.K.U. Gross (Wuerzburg, Germany) "Time-Dependent Density Functional Theory and Excited States" 23. N.C. Handy (Cambridge, England) "Chemical Applications of Density Functional Theory" 24. R.A. Harris (Berkeley, USA) "Density Functional Theory in an Accelerated Reference Frame - Low Frequency Responses and Vector Potentials" 25. L. Hedin (Lund, Sweden) "Electron Correlation - Keeping Close to an Orbital Description" 26. W. Kohn (Santa Barbara, USA) "Density Functional / Wannier Function Theory for Systems of Very Many Atoms" 27. E. Kryachko (Namur, Belgium) "Towards a Formalism of Many-Electron Molecular Dynamics" 28. M. Levy (New Orleans, USA) title to be announced 29. E. Ludena (Caracas, Venezuela) "Local-Scaling Transformation Version of DFT" 30. J. Lundquist (Goteborg, Sweden) "Extension of DFT to Include van der Waals Forces" 31. N. March (Oxford, England) "Subtle Energies in Density Functional Theory: Correlation and Molecular Dissociation" 32. W. Mortier (Machelen, Belgium) "Charge Sensitivities within EEM: Applications to the Solid State and Catalysis" 33. |. Nagy (Debrecen, Hungary) "Exchange-Correlation Potential for Excited States (within the Fractional Occupation Approach)" 34. H. Nakatsuji (Kyoto, Japan) "Theoretical Model Study of Surface-Molecule Interactions and Reactions" 35. R.F. Nalewajski (Cracow, Poland) "Single- and Two-Reactant Reactivity Concepts in Charge Sensitivity Analysis" 36. R.G. Parr (Chapel Hill, USA) title to be announced 37. M. Parrinello (Zurich, Switzerland) title to be announced 38. R.G. Pearson (Santa Barbara, USA) "The Principle of Maximum Physical Hardness" 39. J.P. Perdew (New Orleans, USA) "Real-Space Analysis of the Exchange- Correlation Energy" 40. P. Politzer (New Orleans, USA) "Density Functional Calculations of Reaction Energetics" 41. J.A. Pople (Pittsburgh, USA) "A Comparison of Conventional and Density Functional Molecular Orbital Methods" 42. A. Rajagopal (Washington, USA) "A Time-Dependent Functional Theory Based on Nonequilibrium Liouvillean Quantum Superconducting and QED Systems" 43. V. Sahni (New York, USA) "The Work Formalism for the Determination of Electronic Structure" 44. D.R. Salahub (Montreal, Canada) "Molecular Modelling with DFT" 45. A. Savin (Paris, France) "Short-Range Correlation with Density Functionals" 46. L.J. Sham (San Diego, USA) "Some Efforts Beyond the Local Density Approximation." 47. V.H. Smith, Jr. (Kingston, Canada) "Coulomb and Fermi Holes" 48. A. Svane (Aarhus, Denmark) "Electronic Structure of Solids in the Self-Interaction Corrected Local Spin Density Approximation" 49. A.J. Thakkar (Fredericton, Canada) "Scattering Factors and Other Molecular Properties in the Local Density Approximation" 50. A. Theofilou (Athens, Greece) "DFT Theory for Excited States" 51. S.B. Trickey (Gainesville, USA) "Novel Use of the Local Density Approximation" 52. M.A. Whitehead (Montreal, Canada) "Quantum Field Theory and Correlation in DFT: Past, Present and Future" 53. W. Yang (Durham, USA) "Density Functional Approach to Large Molecules" 54. T. Ziegler (Calgary, Canada) "Exploring Potential Energy Surfaces Generated by DFT" B. Poster Presentations All participants are welcome to contribute to the Symposium Poster Sessions. Each poster session will begin with short (2/3 minutes) oral announcements. A maximum space of 0.9 m (width) x 1.1 m (height) is allocated for each poster presentation. C. Abstracts The collection of abstracts of all contributions (lectures and poster presentations) will be available at the Conference. The Authors should submit their abstracts, one page maximum (1.5 spacing on A4 or 8"x11" size paper), including the title of the paper, the name and affiliation(s). Please underline the name of the author delivering the contributed paper at the Symposium. The deadline for submitting the camera- ready abstract is April 15th. D. Proceedings The lectures and poster contributions presented at the Symposium will be published in a special volume of the International Journal of Quantum Chemistry. All authors are requested to present the three copies of the manuscript at the Symposium reception desk to accommodate a fast reviewing already during the conference. For preparation of the manuscript see Instructions for Authors of the International Journal of Quantum Chemistry. E. Official Language The official language of the Symposium is English. SOCIAL PROGRAMME Guided tours and other entertainments are foreseen. A programme for the accompanying persons will also be organized. Specific charges depend on the number of participants and will be announced at the Symposium. A. Welcome Reception Welcome reception will be held at 7 p.m. on Sunday, June 12th at "Cracovia" Hotel. All registered participants and accompanying persons are invited to attend. B. Banquet The symposium banquet will be held on Wednesday evening, June 15th at the Pieskowa Skaea Castle, situated near Cracow. TRANSPORTATION For those participating in the 8th International Congress of Quantum Chemistry in Prague a special symposium coach transportation will be organized (30 US$ per person). The coach will leave Cracow at 8 p.m., Saturday, June 18th; an additional coach may be available on Friday, June 17th, depending on number of interested participants. There is also a convenient overnight train connection to Prague via Katowice. Those who plan to leave Poland via Warsaw can use the fast IC-train (see the information below) from Cracow. AIRLINES The advised arrival airport is Cracow, served directly by several airlines from Western Europe and United States. Those arriving at Warsaw airport can reach Cracow in three hours by very convenient inter- city (IC) trains. The fast trains from Warsaw are scheduled almost every hour. The ticket prices to Cracow for the IC train are: 400 000 ze (about 20 US$) first class and 300 000 ze (about 15 US$) second class. We would advise the participants arriving via Warsaw to avoid taxis between airport and the city, because of the reported irregularities in taxi charges; in this respect Cracow taxis are fully reliable. There are two bus lines connecting the airport with the "WARSZAWA CENTRALNA" train station: the direct (fast) line "AIRPORT-CITY" (yellow, the cost of ticket, which can be purchased from the driver, is about 20 000 ze, approximately 1 US$), and a normal (slow) city line No. 175 (the ticket have to be bought in the KIOSK at the airport, cost about 5 000 ze). The final stop is "WARSZAWA CENTRALNA" or "LOT BUILDING". The ticket offices are at the main hall ("HALA GLOWNA") of the station, connected with the bus stop via an underground tunnel. CORRESPONDENCE All correspondence should be directed to the Symposium Secretaries: Doc. Dr. Hab. Ewa Broclawik, Dr. Janusz Mrozek, and Dr. Teresa Zyczkowska K. Guminski Department of Theoretical Chemistry Jagiellonian University R. Ingardena 3 30-060 Cracow Poland tel: (048)-12-33-63-77 ext 212 fax: (048)-12-34-05-15 email: dft@trurl.ch.uj.edu.pl =================================== Satelite Symposium of 8th International Congress of Quantum Chemistry THIRTY YEARS OF DENSITY FUNCTIONAL THEORY: CONCEPTS AND APPLICATIONS. CRACOW, POLAND JUNE 13-16, 1994 REGISTRATION FORM - return before April 15th SURNAME..................................... FIRST NAME....................... COUNTRY............................................. AFFILIATION................................................................... THELEPHONE....................... FAX..................................... EMAIL......................................................................... NAMES OF ACOMPANYING PERSONS................................................. ............................................................................. I plan to present a poster entitled: ............................................................................. ............................................................................. 1. FEES AND DEPOSITS A. REGISTRATION FEES a) IF PAID BEFORE APRIL 15TH, 1994 senior participant (US$ 250) = US$ ................. student (US$ 100) = US$ ................. accompanying person(s) x US$ 50 = US$ ................. b) IF PAID AFTER APRIL 15TH, 1994 senior participant (US$ 300) = US$ ................. student (US$ 125) = US$ ................. accompanying person(s) x US$ 50 = US$ ................. HOTEL DEPOSIT US$ 40 per person) = US$ ................. TOTAL = US$ ................. 2. PAYMENT BY: a) bank transfer b) at the conference desk 3. ARRIVAL TO POLAND (please underline your choice) a)airplane to Warsaw b)airplane to Cracow c)train d) other ............................................................. 4. ACCOMMODATION I would like to book the place in: (please underline your choice) a) "CRACOVIA" hotel b) lower priced accommodation if booking room for more than one person please write the number of reservations for particular days in the boxes below, reservations for a single person indicate with one (1) or any mark 12/13 13/14 14/15 15/16 16/17 17/18 JUNE [ ] [ ] [ ] [ ] [ ] [ ] I would like to book the place in: (please underline your choice) single room double room I would like to share a room with: ...................................................... 5. TRANSPORTATION FROM CRACOW TO PRAGUE, COACH, 30$ per person (please underline your choice, if going to take a bus) a) June 17th, Friday b) June 18th, Saturday 6. OTHER INFORMATIONS ............................................................................. ............................................................................. ..................... ...................... date signature [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun. 15 - 18 1994 Molecular Modeling in Genetic and Protein Engineering Sapron, Hungary, Contact: G. Naray-Szabo, Hungarian Chemical Society, H-1027 Budapest II, Fo u. 68, Hungary (ph. 36-1-201-6883, FAX: 36-1-156-1215) E-mail: ETHE003@RUSUS.BKE.HU [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun. 19 - 23 1994 8th International Congress of Quantum Chemistry Prague Czech Republic June 19 - 23, 1994 Organized by Heyrovsky Institute Academy of Sciences of the Czech Republic under the auspicies of the International Academy of Quantum Molecular Sciences E-MAIL VERSION OF THE SECOND (LAST) ANNOUNCEMENT (For registration ask the organizing comittee for sending the SECOND ANNOUNCEMENT & BOOKING FORM) 1. SPONSORS We thank the following organizations for sponsorship of the Congress: HITACHI Ltd., Nagoya CONVEX Computer GmbH, Kronberg SCHERING AG, Berlin The following organizations promissed to sponsor the Congress: CRAY Research GmbH, Munich Silicon Graphics Computer Systems GmbH - Opencae Ltd., Prague Technical University, Berlin 2. ORGANIZING COMMITTEE Vladimira Bergerova Petr Carsky Jiri Fiser Zdenek Havlas Pavel Hobza Vojtech Hrouda Pavel Jungwirth Ivana Paidarova Rudolf Polak Vladimir Spirko Jaroslav Vacek Jan Vojtik Jiri Vondrasek Rudolf Zahradnik (chairman) 3. CORRESPONDENCE All correspondence concerning the Congress and requests for the booking form should be addressed to: Professor Rudolf Zahradnik J. Heyrovsky Institute of Physical Chemistry Academy of Sciences of the Czech Republic Dolejskova 3 182 23 Prague 8 Czech Republic Tel.: ++42-2-66052011 Fax.: ++42-2-8584569 E-mail: ICQC@CSPGAS11.BITNET 4. CONFERENCE SITE AND DATE The Congress will be held on June 19-23, 1994 in the Municipal Convention Centre (Palac kultury) in Prague. 5. REGISTRATION AND DEADLINE DATES The deadline date for registration is March 15, 1994, advanced registration deadline is January 15, 1994. For detail see booking form. 6. HOTEL INFORMATION A sufficient number of rooms has been reserved at hotels and hostels in Prague. Reservation should be made by completing and returning the booking form indicating the name of the hotel and the number of rooms desired. For details see the booking form. 7. ACCOMPANYING PERSON'S PROGRAM Persons registered as accompanying members may apply for this program. For application please fill in the booking form. 8. SATELLITE MEETINGS Five satellite meetings will be held: a) Thirty years of density functional theory: concepts and applications June 13-16, 1994, Cracow, Poland Correspondence: R. F. Nalewajski K. Guminski Department of Theoretical Chemistry Jagellonian University R. Ingardena 3 30-060 Cracow Poland tel: (0-48)-12-336-377 ext. 212 fax: (0-48)-12-340-515 e-mail: Nalewajs@Trurl.ch.uj.edu.pl b) Molecular modelling in genetics and protein engeneering June 15-18, 1994, Sopron, Hungary Correspondence: G. Naray-Szabo Hungarian Chemical Society H-1027 Budapest, Fo utca 68 Hungary Phone/fax: (36-1)-201-8056 E-mail: ETHE003@URSUS.BKE.HU c) Quantum chemical aspects of heterogenous catalysis June 26-28, 1994, Berlin, Germany Correspondence: Joachim Sauer Max-Plank-Gesellschaft Arbeitsgruppe Quantenchemie an der Humboldt-Universitat Jagerstrassse 10/11 D-10117 Berlin Germany tel: (+49) 30 6392 3960 fax: (+49) 30 6392 3968 e-mail: js@uranos.zipc.wtza-berlin.de Klaus Hermann Abteilung Theorie des Fritz-Haber-Institute der MPG Faradayweg 4-6 D-14195 Berlin 33 tel: (+49) 30 830 5526 fax: (+49) 30 830 5531 e-mail: hermann@handel.rz-berlin.mpg.de d) Electron correlation in atoms and molecules: new methods and applications June 15-18, 1994, Bratislava, Slovak Republic Correspondence: M. Urban Department of Physical Chemistry Faculty of Science Mlynska dolina 842 15 Bratislava Slovak Republic tel: (00427) 720 925, or 720 003 I. Hubac Department of Biophysics and Chemical Physics Faculty of Mathematics and Physics Comenius University Mlynska dolina F1 842 15 Bratislava Slovak Republic tel: (00427) 728 100 fax: (00427) 729 064 e-mail: SATMEET@DEVIN.FNS.UN IBA.CS HUBAC@MFF.UNIBA.CS e) Computational methods for large molecular systems June 23-26th 1994, Wroclaw, Poland Correspondence: W.A. Sokalski Institute of Physical and Theoretical Chemistry I-30 Wyb. Wyspianskiego 27 50-370 Wroclaw Poland e-mail: COMPCHEM@PLWRTU11 9) PLENARY LECTURES J. Jortner (Tel Aviv, Israel) The world of Dynamics. Isolated Molecules, Clusters, Condensed Phases and Biomolecules J.M. Lehn (Strasbourg, France) Perspectives in Supramolecular Chemistry: Towards molecular information processing, molecular devices and self- organizations D.R. Herschbach (Cambridge, USA) Dimensional scaling and renormalisation 10) INVITED LECTURERS R. Ahlrichs (Karlsruhe, Germany) Computation of properties of large molecules J.M. Andre (Namur, Belgium) Present Status of the Calculation of Polymer Electronic Properties R.J. Bartlett (Gainesville, USA) Coupled Cluster Theory as a Unified Approach to Molecular Structure and Spectra M.V. Basilevsky (Moscow, Russia) The Multiconfigurational Theory of Charge Transfer Reactions in Polar Solvents H.J.C. Berendsen (Groningen, The Netherlands) Quantumm Dynamics in a Classical Enviroment J.A. Beswick (Orsay, France) Caging and Nonadiabatic Transitions in Van der Waals Complexes H. Bock (Frankfurt, Germany) What does the preparative chemist profit from looking at molecular states? More, presumably, than he imagines... V. Bonacic-Koutecky (Berlin, Germany) Electronic and Dynamical Aspects of Metal Clusters P. Botschwina (Gottingen, Germany) Ab initio Calculations as Complementary Tool in High- Resolution Spectroscopy J.M. Bowman (Atlanta, USA) Quantum Calculations of Mode Specificity in Atom-Polyatomic Reactions J. Burdett (Chicago, USA) The Electronic Structure of High-Temperature Superconductors: A Magic Electronic State E.A. Carter (Los Angeles, USA) Ab-initio derived reaction dynamics and kinetics on silicon surfaces A.W. Castleman, Jr. (University Park, USA) Met-Cars: The Formation, Properties and Reactivity of a New Class of Molecular Clusters A. Dedieu (Strasbourg, France) Reaction Mediated by Palladium Complexex: Theoretical Investigation A. E. DePristo (Ames, USA) Energetics and Dynamics of Metal Film Growth on Metal Surfaces D.E. Ellis (Evanston, USA) Embedded Cluster Density Functional Approach to Solids and Large Molecules R. A. Friesner (New York, USA) Relativistic many-body calculations on atoms R.B. Gerber (Irvine, USA) Atom Scattering Studies of Structurally Disordered Surfaces M.P. Gould (St. Lucia, Australia) The Spin-Dependent Unitary Group Approach in Quantum Chemistry E.R. Grant (West Lafayette, USA) High resolution photoionozation spectroscopy: Cation structure and near-threshold intramolecular relaxation dynamics J. Haber (Cracow, Poland) Understanding the mechanism of catalytic oxidation of hydrocarbons quantum chemistry contribution" A.J. Heeger (Santa Barbara, USA) Conducting Polymers: New Materials for Quantum Chemistry and New Materials for Technology B. Hess (Bonn, Germany) Two-component relativistic calculations on molecules including electron correlation effects B. Jeziorski (Warsaw, Poland) Coupled-Clusters of Distinguishable Particles. Theory and Applications to Intermolecular Potentials K.D. Jordan (Pittsburgh, USA) Characterization of Temporary Anions O. Kahn (Orsay, France) Intermolecular interactions and hysteresis in molecular assemblies; towar molecular information processing V. Kaldor (Tel Aviv, Israel) Fock-Space Coupled Cluster: Relativistic and Nonrelativistic M. Karplus (Cambridge, USA) Simulations of Proteins: Temperature Echoes & Protein folding S. Kato (Kyoto, Japan) Potential Surfaces and Dynamics of Chemical Reactions in Solutions K. Klier (Betlehem, USA) Surface States by Photolelectroni Diffraction: The Pd/O/CH4/Cl System A. Komornicki (Mountain View, USA) Molecular gradiets and Hessians implemented in Density Functional Theory J.-M. Launay ( Meudon, France) (title not delivered) R. Lavery (Paris, France) Using Internal Coordinates to Model Biopolymers T.J. Lee (Moffet Field, USA) Application of Coupled-Cluster Methods to the Prediction and Interpretation of the Spectra of Molecules of Interest in Atmospheric Chemistry S. Leutwyler (Bern, Switzerland) Quantum and Classical Dynamics, and Spectroscopy of Rare-Gas Solvent Clusters J.C. Light (Chicago, USA) Discrete Representations for Reactive Scattering and Resonances I. Lindgren (Goeteborg, Sweden) Relativistic many-body calculations on atoms J. Manz (Berlin, Germany) Quantum dynamical model simulations in femtosecond chemistry (with video demonstrations) chemical reactions and dynamics" K. Morokuma (Okazaki, Japan) Ab initio Molecular Orbital Studies of Catalytic Reactions J. Morgan (Delaware, USA) Hund's Rules, The Alternating Rule, and Symmetry Holes S. Nagase (Yokohama, Japan) Polyhedral Compounds Containing the heavier Atoms H. Nakatsuji (Kyoto, Japan) Exponentially Generated Wave Functions for Ground, Excited, Ionized, and Anion States of Molecules J. Oddershede (Odense, Denmark) Relativistic Corrections to NMR spin-spin Coupling Constants W.K. Olson (Rutgers, USA) Computational Studies of Long DNA Chains M. Parrinello (Zurich, Switzerland) Ab-initio Molecular Dynamics Simulation of Water and Aqueous Solutions L. Pavesi (Povo, Italy) H States in GaAs and AlAs J.P. Perdew (New Orleans, USA) Short-Range , Antiparallel-Spin Correlation in Density Functional Theory P. Pulay (Fayetteville, USA) The Calculation of NMR Chemical Shieldings in Large Molecules P. Pyykkoe (Helsinki, Finland) Relativistic Effects in the Structural Chemistry of Gold and Uranium W. Reihnhardt (Seattle, USA) Exploiting the Analyticity of Schrodinger Operators J. Rice (Almaden, USA) Towards the uderstanding of new materials for non-linear optics D. Salahub (Montreal, Canada) Using density functional theory and other tools to model complex systems and processes J. Sauer (Berlin, Germany) Ab initio studies of acidic sites and elementary steps in zeolite catalysis: Potential and limits of molecular models R.J. Saykally (Berkeley, USA) Far Infrared Laser VRT Spectra of Clusters: A Direct Route to Intermolecular Potentials E.W. Schlag (Garching, Germany) Hole Burning Spectroscopy and Structures of the Benzene-Benzene and Other Complexes P. Schuster (Jena, Germany) How to Search for RNA Structures K. Schwarz (Vienna, Austria) What We Have Learned from Solids for Calculations of Molecules H. Schwarz (Berlin, Germany) Theory and Experiment in Concert: Gas-Phase Generation of Exclusive Molecules of Interstellar Importance W.H.E. Schwartz (Siegen, Germany) Relativistic Effects on Chemical Bonding. Analysis of Perturbational and Density Functional Approaches P. Schwerdtfeger (Auckland, New Zealand) Relativistic effects in molecular properties P. Siegbahn (Stockholm, Sweden) Theoretical Approach to Catalytic Reactions Involving Transition Metals H. J. Silverstone (Baltimore, USA) Quantum chemistry in infinite expansion O. Tapia (Uppsala, Sweden) Ab initio Quantum Chemically Calculated Transition Structures of Minimal Reactive Model Systems and the Sources of Enzyme Catalysis: the Role on Enzyme Structure and Solvent Effects D.G. Truhlar (Minneapolis, USA) Studies of Quantum Mechanical Reaction Dynamics J.C. Tully (Holmdel, USA) Chemistry at Metal Surfaces: Molecular Dynamics with Electronic Transitions A. van der Avoird (Nijmegen, The Netherlands) Intermolecular Potentials, Quantum Dynamics, and the Confrontation with State-to-State Measurements F.B. van Duijneveldt (Utrecht, The Netherlands) Ab initio interaction potentials.The quest for accuracy. H.-G. von Schnering (Stuttgart, Germany) How solid state chemists distribute electrons E.J. Weniger (Regensburg, Germany) Nonlinear sequence transformations - A computational tool for quantum mechanical and quantum chemical calculations D.R. Yarkony (Baltimore, USA) Characterization of Surfaces of Intersection in Polyatomic Systems: Methods and Applications [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun. 25 - 26, 1994 WORKSHOP ON COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS Wroclaw, June 25-26, 1994 part of the 3-rd conference "COMPUTERS IN CHEMISTRY" and Satellite Symposium of 8th International Congress of Quantum Chemistry (possible microbus transportation from Prague to Wroclaw on June 24, 1994) This workshop organized in collaboration with National Institute of Standards and Technology and Center for Advanced Research in Biotechnology in Gaithersburg, MD, USA is devoted to review recent progress in development of quantum chemical methods for modelling large molecular systems. Many chemical processes important for biotechnology or materials science can not be modelled now at molecular level due to the extensive size of molecular systems involved or unsufficient precision of contemporary computational methods. Therefore development of new methods and techniques extending existing boundaries for modeling may open new avenues for rational design of new biocatalysts and new materials with desired properties. Bringing together several leading scientists having important contributions in this field should open the possibility to initiate or expand ongoing collaborations, create future joint projects including academic and commercial sector and introduce graduate students into this rapidly growing field. Planned lectures will cover among others following topics: model potentials and reaction fields, applications of local density functionals in modelling chemical reactions, direct SCF, MP2 methods, molecular frozen fragment approach, treatment of relativistic effects, multicenter multipole expansions, design of optimal catalysts, modeling protein folding etc. Refereed contributions will be published in special issue of international journal COMPUTERS & CHEMISTRY. Preliminary registration form: [ ] I wish to receive the Second Circular [ ] I intend to attend the entire Conference (June 23-26, 1994) [ ] I intend to attend the workshop only (June 25-26, 1994) [ ] I wish to present an oral contribution [ ] I wish to present a poster [ ] I wish to demonstrate a program name of the hardware/software platform......................... [ ] I plan to submit a manuscript for publication in Computers & Chemistry Tentative Title of the Contribution: .................................................................. .................................................................. .................................................................. First name..................... Last Name ..................... Title.......................... Institution............................................... .................................................................. Postal address for correspondence ................................................................. .................................................................. Electronic mail: FAX Telephone Date Please respond until November 30, 1993 to : COMPUTERS IN CHEMISTRY W. Andrzej Sokalski - Conference Secretary Wroclaw Technical University I-30, room 314 A-3 Wyb. Wyspianskiego 27, 50-370 WROCLAW, POLAND e-mail: COMPCHEM@PLWRTU11.BITNET FAX (+48)-(71)-223664 tel. (+48)-(71)-202894, 202457 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun. 26 - 30, 1994 10th INTERNATIONAL SYMPOSIUM ON SURFACTANTS IN SOLUTION SIS 10 94 CARACAS - VENEZUELA JUNE 26-30, 1.994 SPONSORED BY: INTEVEP, S.A. THE RESEARCH AND TECHNOLOGICAL SUPPORT CENTER OF PETROLEOS DE VENEZUELA THEME: Intevep, S.A., the Research and Techonological Support Center of Petroleos de Venezuela will host the 10th International Symposium on Surfactants in Solution (SIS) to be held in Caracas - Venezuela during June 26-30, 1994. The event dates back to 1976 when it was realized for the first time in Albany, New York. The symposium has been organized every two years in different locations around the world such as Knoxville (1978), Postdam (1980), Lund (1982), Bordeaux (1984), New Delhi (1986), Ottawa (1988), Gainesville (1990) and Varna (1992). The meeting will cover a wide range of aspects dealing with the behavior of surfactants in solution related to four main topics: Interfaces, Surfactant Association, Thin Liquid Films and Dispersions and emulsions. The Major concern of the Symposium is to exchange the knowledge acquired in these fields between scientists of the international community as well as to provide an update of the most recent information released in the related areas. The program involves plenary lectures, invited overviews and original research contributions and is oriented towards both theoretical and applied aspects of surfactants in solution. Poster sessions and exhibitions from a number of companies that manufacture tensoactive materials and apparatuses used in surface and colloid research will take place during the event. MAIN TOPICS A. Interfaces (1) Monolayers and Langmuir-Blodgett Layers; (2) Adsorption; (3) Polymeric and Polyelectrolyte Surfactants; (4) Capillary Phenomena and Surface Tension Measurements; (5) Interfacial Rheology. B. Surfactant Association (1) Kinetics of Micellization; (2) Thermodynamics of Micellization; (3) Liquid Crystals; (4) Micellar Catalysis; (5) Emulsion Polymerization; (6) Microemulsions;(7)Vesicles;(8) Solubilization; (9) Surfactants in Enhanced Oil Recovery. C. Thin Liquid Films (1) Interaction Forces and Statistical Mechanics; (2) Thermodynamics; (3) Hydrodynamic Stability of Thin Films and Interfaces; (4) Surfactants in Wetting; (5) Bilayer Lipid Membranes and biomembranes. D. Dispersions and Emulsions (1) Foam Properties and Stability; (2) Emulsion Properties and Stability; (3) Bulk Rheology of Dispersions; (4) Interaction between submicron particles; (5) Flocculation and Coalescence. MAJOR SYMPOSIUM TOPICS Surfactant Applications 1) Emulsions in the Oil Industry 12) Mineral Processing 2) Enhanced Oil Recovery 13) Analytical Chemistry 3) Food Surfactants 14) Detergency 4) Biomedical Applications 15) Agriculture 5) Pharmaceuticals and Cosmetics 16) Enviromental Aspects 6) Microelectronics and Printing 17) Biodegradation 7) Paper 18) Separation Processes 8) Textile 19) Liquid Membranes 9) Photography 20) Drug Delivery 10) Biotechnology 21) Pigments 11) Lubrication 22) Slurries PLENARY LECTURERS PROF. JACOB ISRAELACHVILI UNIVERSIDAD OF CALIFORNIA SANTA BARBARA - USA PROF. B. LINDMAN UNIVERSITY OF LUND, SWEDEN Dr. HERCILIO RIVAS INTEVEP, S.A. - VENEZUELA PROF. DARSH WASAM ILLINOIS INSTITUTE OF TECHNOLOGY - USA. INVITED LECTURERS Dr. S. Acevedo Prof. D. Joseph Universidad Central,Venezuela University of Minnesota, USA Prof. D. Blankschtein Prof. E. Lissi Massachusetts Institute Universidad de Chile, Chile of Technology, USA Prof. F.N. Carnahan Prof. S. Matsumoto Rice University, USA University of Osaka, Japan Dr. A.K. Chattopadhyay Prof. C. Miller ICI Explosives, Canada Rice University, U.S.A. Prof. D.K. Chattoraj Prof. Jorge E. Puig Jadavpur University, India Universidad de Guadalajara Mexico Prof. E. Chibowski Marie-Curie-Sklodowska Prof. A.I. Rusanov University, Poland University of St. Petersburgh Russia Dr. J.M. Di Meglio College de France, France Prof. J.L. Salager Prof. K. Esumi Universidad de los Andes Science University of Tokio Venezuela Japan Prof. J. Sanchez Leal Prof. S.E. Friberg Consejo Superior de Clarkson University, USA Investigaciones Cientificas Espana Prof. L.M. Gan University of Singapore Prof. D.O. Shah Singapore University of Florida, USA Prof. N. Garti Prof. P. Somasundaran The Hebrew University of Columbia University, USA Jerusalem, Israel Dr. Th. F. Tadros Dr. G. Gonzalez Zeneca Agrochemicals Petrobras, Brazil U.K. Prof. L. Ionescu Prof. D. Vollhardt Universidad de Rio Grande Max Planck Institute, Germany do Sul, Brazil Prof. W.H. Wade Prof. Ivan Ivanov The University of Texas at University of Sofia, Austin, USA Bulgaria Prof. B. Widom Cornell University, USA 10th SIS OFFICERS A.E. Cardenas H. Rivas Coordinator Co-Chairman Intevep, S.A. Intevep, S.A. Phone (58) 32307452 P.O. Box 76343, Caracas Fax (58) 32307632-7818 1070-A, Venezuela e-mail: EPPR3123@INTOP1.INTEVEP. Phone (58) 32306123 PDV.COM e-mail: GTE1@INTOP1.INTEVEP. Fax (58) 32307632-32307818 PDV.COM. K.L. Mittal General Chairman 92 Saddle Ridge Dr. S. Rossi Hopewell Junction, N.Y. 12533 USA Secretary Phone (914) 7425747 Intevep, S.A. Home (914) 2261393 Phone (58) 32307030 Fax (914) 7425594 e-mail: EPPR3117@INTOP1. INTEVEP.PDV.COM. L. Quintero Scientific Coordinator Intevep, S.A. Phone (58) 32306661 Fax (58) 32307818 e-mail: EPPR3123@INTOP1 INTEVEP.PDV.COM DEADLINES The deadlines for the advance-registration and hotel reservation form, notice of acceptance and the extended abstracts: - Receipt of advance-registration form: February 15, 1994 - Receipt of extended abstracts: February 15, 1994 - Notice of acceptance: March 31, 1994 REGISTRATION FEE The registration fee for the conference is US$ 375. The fee includes Airport-Caracas Hilton Hotel transfer, welcoming reception, coffee/tea and pastries, lunches, visit to Intevep headquarters, the conference banquet and one volume of abstracts. Full time students can register at a special rate of US$ 100. For accompanying persons the registration fee is US$ 150 which includes cofee/tea and pastries, lunches, visit to Intevep headquarters, an invitation to the welcoming reception and to the conference banquet. CALL FOR PAPERS Persons who intend to submit a paper or to participate in the Conference are requested to return the pre-registration form before February 15, 1994. Paper selection will be based on extended abstracts of one page including figures and references. The abstracts should state clearly the purpose, methods and results of the work. Abstracts should be submitted before February 15. WORKING LANGUAGE English is the official language of the Conference. All printed material, presentations and discussions will be in English. ADDITIONAL INFORMATION Short Course of Surfactants A short course on surfactants will be given by Dr. Tharwat F. Tadros a Senior Research Associate of Zeneca, former ICI - Agrochemicals, United Kingdom. The course will be held on Friday, July 1, 1.994, from 8:00-11:45 am and 2:00-5:00 pm, and the topics to be presented are: - Physical chemistry of surfactant solutions Properties, micellization and solubility-temperature relationship. - Concentrated surfactant systems and liquid crystaline structures. - Phase diagram of surfactants - investigations using microscopy, rheology and other techniques. - Surfactants as Dispersants - Application of surfactants in the preparation of suspensions and emulsions and their influence on stability. - Surfactants and microemulsions - Packing, concepts and formulation of microemulsions. The cost of the course is US$ 125 and will include material of the discussed topics. Those interested in attending should fill out the corresponding space on the Advance-Registration form, since there is limited space available for the course. REGISTRATION Participants who have already pre-registered and those who wish to register can send the answer via fax or the e-mail given above. Please print your complete name, proposed title of your presentation, name of company or institute, complete mailing address, telephone number, e-mail (and facsimile number, if available), and your choice of payment options. The total cost of the registration fee must also be indicated for each participant attending the event. Those interested in attending the short course of surfactants should fill out the corresponding registration form. ADVANCED REGISTRATION FORM: Registrant's First name (forename) ____________________________________________ Last name (Family name) __________________________________________ Proposed title (if presenting paper) ______________________________ ___________________________________________________________________ ___________________________________________________________________ ___________________________________________________________________ Company or Institute ____________________________________________ ___________________________________________________________________ P.O. Box or Street Address _______________________________________ State ________________________ Zip/Code _________________ City ________________________ Country _________________________ Fax ______________________ Office Telephone ____________________ E-mail_______________________ ACOMPANYING PERSONS: First Name (not attending) ______________________________________ Last name ________________________________________________________ METHODS OF PAYMENT - In US dollars (payable at location) - Master Card |_| Visa _ Card No.: ______________________ Exp. date: _____________________ - By bank transfer payable to: CHASE MANHATTAN BANK ACCOUNT N. 001-1-99445 ABA 021-000021 New York BANCO PROVINCIAL OVERSEAS N. 06-03795-Q Ref. 10th International Symposium on Surfactants in Solution Quantity Price Total Cost Registration _____________ $375 _______________ Participant _____________ $100 _______________ Student _____________ $150 _______________ Accompanying person _____________ $125 _______________ Short course Total $ ______________________ Refunds/cancellation Notification of cancellation must be received in writting by this office no later than March 31, 1994 to be eligible for refund. All refunds will be made after the meeting. Mail form and check to: Dr. A.E. Cardenas Symposium Coordinator Sur 1, PB, EPPR31, Intevep, S.A. . P.O. Box 76343, Caracas 1070-A, Venezuela Fax (58) 32307632 / (58) 32307818 Phone (58) 32307452 e-mail:EPPR3125@intop1.intevep.pdv.com All hotel reservations are held once guaranteed with a credit card number or one night's room deposit. Deadline for hotel reservation is April 30, 1.994. Mail or fax form directly to the hotel at the address bellow: HILTON INTERNATIONAL DE VENEZUELA, C.A. Apartado 6380, Caracas 1010A Venezuela, South America Phone Number (58) (02) 5034114 Fax (58) (02) 5035007 Other Optional Hotels 1. Hotel CCCT, Centro Ciudad Comercial Tamanaco Fax: (58)(02)2614122 Phone: (58)(02)9591044/9511944 Cost per night: $ 88 2. Hotel President, Avda.Valparaiso, Los Caobos (*) Fax: (58)(02)7826458 Phone: (58)(02)7088111 Cost per night: $ 98 3. Hotel Lincoln Suite: Avda.Francisco Solano (*) Fax: (58)(02)7625503 Phone: (58)(02) 7612727/7628575 Cost per night: $ 57 4. Hotel Continental Altamira: Avda.San Juan Bosco Altamira (*) Fax: (58)(02)2622163 Phone: (58)(02)2621139/2620243 Cost per night: $ 30 (*) Within walking distance to the subway station [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun. 26 - 28, 1994 Quantumchemical Aspects of Heterogeneous Catalysis Humboldt University, Berlin/Germany, June 26 - 28,1994 8th International Congress on Quantum Chemistry, Prague, 1994 ******************************************************************** A Post-Conference Satellite Meeting on Quantumchemical Aspects of Heterogeneous Catalysis will be held at Humboldt University, Berlin/Germany, June 26 - 28, 1994 ******************************************************************** Honorary Presidents: Gerhard Ertl (Berlin) and Hans-Georg von Schnering (Stuttgart) Organizers: Klaus Hermann and Joachim Sauer Topics: Acidic catalysts and catalysis (zeolites etc.); Metal oxides in catalytic systems; Reactions on metal surfaces and clusters; Chemisorption on metals: bonding and energies; Theoretical concepts and computational methods Further information: Prof. Joachim Sauer Max-Planck-Gesellschaft Arbeitsgruppe Quantenchemie an der Humboldt-Universitaet Jaegerstrasse 10/11 D-10117 Berlin Tel. +49-30-20192-300 FAX +49-30-20192-302 E-mail: js@uranos.zipc.wtza-berlin.de Prof. Klaus Hermann Max-Planck-Gesellschaft Abteilung Theorie des Fritz-Haber-Institutes Faradayweg 4-6 D-14195 Berlin Tel. +49-30-8305 526 FAX +49-30-8305 531 E-mail: hermann@fhi-berlin.mpg.de Invited Speaker: E.J. Baerends (Amsterdam), P.S. Bagus (San Jose), B. Bigot (Lyon), A.M. Bradshaw (Berlin), A.W. Castleman, Jr. (University Park/Pennsylvania), H.-J. Freund (Bochum), A.C. Hess (Washington), M.P. Irion (Darmstadt), H. Kobayashi (Kyoto), G.J. Kramer (Amsterdam), K. Morokuma (Atlanta), L. Pettersson (Stockholm), D.R. Salahub (Montreal), H. Schwarz (Berlin), P.E.M. Siegbahn (Stockholm), V. Staemmler (Bochum), P. Ugliengo (Torino), R.A. van Santen (Eindhoven), J.L. Whitten (Raleigh), M. Witko (Krakow), T. Ziegler (Calgary) Theoretical contributions will be supplemented by talks of experimentalists highlighting cross-links between theory and experiment. ------------------------------------------------------------------------------ Quantumchemical Aspects of Heterogeneous Catalysis Preregistration Form Please check where appropriate and return this form at your earliest convenience but ****************** not later than 30/11/1993. ************************ We encourage reply by FAX or E-mail. I plan to participate I would like to make a contribution I prefer to present a poster I prefer an oral presentation Tentative titel: Address: E-mail FAX Tel. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jul. 3-8 1994 From the letter by Dr. K.N. Houk, Chariman of the Conference. (all errors are mine --- jkl). Gordon Conferences on Computational Chemistry. New Hampton School, New Hampshire. The application form appears in Feb. 12, 1994 issue of "Science". The poster session will be on Monday and Wednesday evenings. To submit a poster, send a title and one paragraph abstract to Conference Vice-Chairman, Dr. Thomas A. Halgren, Merck Research Labs, Molecular Systems Department, PO Box 2000, Rahway, NJ 07065 ---------------- from hackberry.chem.niu.edu gopher: New Hampton School, New Hampton, NH K. N. Houk, chair; T. A. Halgren, vice-chair 3-8 July Quantum Mechanics: Methods and Applications: J. McKelvey, discussion leader B. Roos, "On Ab Initio Calculations of Electronic Spectra of Molecules and Complexes." A. St.-Amant, "Modeling Enzymatic Reactions with a Combined QM/MM Scheme Based on Divide-and-Conquer Density Functional Theory." P. Pulay, "Calculations and Modeling of Correlation Energies in Localized Representation." New Methods For Drug Design: D. Boyd, discussion leader J. Blaney, "Evolution of Molecules to Fit a Binding Site of Known Structure." K. Muller, "On Solvation/Desolvation Problems in Molecular Structure Design." M. A. Murcko, "De Novo Drug Design." Empirical Force Field Development: K. Lipkowitz, discussion leader A. Rappe, "UFF2: A Force Field for Reactivity Studies Throughout the Periodic Table." C. Landis, "Valence Bond Concepts Applied to Empirical Force Field Development: The Molecular Shapes of Hypervalent, Non-hypervalent, and Transition Metal Compounds." Dynamics Methods and Reaction Rates: P. Kollman, discussion leader E. Carter, "Advances in Ab Initio Molecular Dynamics." D. Truhlar, "Quantum Mechanical Dynamics." N. Makri, "Long Time Quantum Dynamics Via Path Integral Methods." T. A. Halgren, discussion leader Biological Molecules and Macromolecular Structure: F. K. Brown, discussion leader J. Skolnick, "De Novo Simulations of Protein Folding." M. Klein, "Computer Simulation Studies of Amphiphillic Assemblies." D. Eisenberg, "3D Profiles for Assignment of Amino Acid Sequences to Protein Folds and for Assessment of Protein Models." Organic Reactivity: M. M. Francl, discussion leader W. T. Borden, "Applications of Ab Initio Calculations to the Prediction, Understanding, and Correction of Experimental Results." W. L. Jorgensen, "Solvent Effects on Organic Reactions from Computer Simulations." Massively Parallel Computing and Applications: R. Hilderbrandt, discussion leader M. Pettitt, "Solvent-Induced Structures of Biomolecules by High- Performance Computing." K. Schulten, "Simulations of Supramolecular Structures in Biology." R. A. Kendall, "Computational Chemistry Application Design for Massively Parallel Supercomputers." [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jul. 23-26 1994 FIRST ANNOUNCEMENT 3-rd Conference COMPUTERS IN CHEMISTRY '94 (June 23-26, 1994) covering sessions on CHEMOMETRICS IN ANALYTICAL CHEMISTRY COMPUTERS IN CHEMICAL TECHNOLOGY AND CHEMICAL ENGINEERING COMPUTERS IN CHEMICAL EDUCATION MOLECULAR GRAPHICS EXPERT SYSTEMS AND DATABASES and other related topics including Workshop on COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS (June 25 - 26 1994) (satellite event of 8th International Congress of Quantum Chemistry in Prag, Czech Republic) Organized by Technical University of Wroclaw University of Wroclaw Place: The conference will be held in Wroclaw, major city in southwestern Poland (Lower Silesia). Wroclaw is connected by direct flights with Warsaw, Frankfurt and Dsseldorf as well as by train and bus transportation with other major European cities. About the conference Previous conferences COMPUTERS IN CHEMISTRY were held in Wroclaw in 1986 and 1988. The conference in 1994 will cover all aspects of computer applications in chemistry and related sciences focusing on review of recent software and hardware developments in this rapidly expanding interdisciplinary field as well as teaching computational chemistry. Student presentations are encouraged. Commercial hardware and software presentations are being planned too. Proceedings : Abstracts of all contributions will be printed in conference materials. Original scientific contributions will be published in special issue of international journal COMPUTERS & CHEMISTRY. The manuscripts should be submitted during first day of the conference at the registration desk. The manuscripts will follow the regular editorial and refereeing procedure. COMPUTERS & CHEMISTRY publishes papers on theoretical and experimental research representing developments in the application of information sciences, particularly computers and computational methods, to diverse problems addressed in all branches of chemistry. Besides research papers also application/software notes or software reviews are acceptable for publication in COMPUTERS & CHEMISTRY [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jul. 24 - 27 1994 Computational X-Ray Crystallography Supercomputing Training Workshop for Biomedical Researchers Pittsburgh Supercomuting Center Application deadline: May 24, 1994 Contact: Nancy Blankenstein, Biomedical Administrator blankens@psc.edu (please provide US postal address) or (412) 268-4960 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jul. 24 - 29 1994 July 24-29, 1994 Tenth International Conference on Interlaken, Photochemical Conversion and Switzerland Storage of Solar Energy (IPS-10) ------------------------------------------------------------------------------ Second circular and call for papers ------------------------------------------------------------------------------ Ladies and Gentlemen It is my pleasure to invite you to participate in the 10th International Conference on Photochemical Conversion and Storage of Solar Energy to be held in the Interlaken Conference Centre, Switzerland, from July 24-29, 1994. IPS conferences are held every two years with the aim of outlining the latest developments in the field of photochemical conversion and storage of solar energy. This IPS conference will cover the following areas: * Photoinduced electron transfer processes; * Photocatalysis in heterogeneous and homogeneous systems; * Photoelectrochemistry; * Photosynthesis in biological and biomimetic systems; => Quantum chemical studies of molecules on surfaces under the influence of light; => (which will be a challenge for computational chemists to contribute) * Thermodynamic aspects of quantum solar energy conversion; * Photochemistry at elevated temperatures: quantum processes?; * Environmental applications of photocatalytic systems; * Materials for photoenergy conversion and photochemical engineering. Two lectures concern solar energy applications and solar energy research in Switzerland. I look forward to seeing you in Interlaken in July 1994. Gion Calzaferri, Chairman of IPS-10 Preliminary Timetable --------------------- Sunday, July 24 14:00-18:00 Registration 19:00 Welcome reception and opening session Monday Tuesday Wednesday Thursday Friday Chairman: Chairman: Chairman: Chairman: Chairman: Dan Devens Franco Akira V. Krishnan, Meisel, Gust, Decker Fujishima Argon USA Rome Tokyo Bangalore USA Italy Japan India 8:15-09:15 John Kerry Jean-Marie Michael Mary A.W. Thomas, Lehn, Gratzel, Anne Fox, Rutherford, Notre Dame Strasbourg Lausanne Austin Gif sur Yvette USA France CH USA France 09:15-10:15 Alexis Vincenzo Masakazu Nathan James R. de Vos, Balzani, Anpo, S. Lewis, Bolton, Gent Bologna Osaka Pasadena London Belgium Italy Japan USA Canada 10:15-11:30 Coffee Break and Poster Session 11:30-12:05 Kirill I. Vaidyanathan Frank Edmond Davide Zamaraev, Ramamurthy, Wilkinson, Amouyal, Proserpio, Novosibirsk Delaware Loughborough Orsay Milan Russia USA UK France Italy 12:05-12:40 Thomas Yi Cao, Wolfram Arvind open Nordmann, Wettling, Shah, Zurich Beijing Freiburg Neuch?tel CH China Germany CH B r e a k f o r l u n c h 14:15-16:15 Poster Session Excursion Poster Session Final Discussions 16:15-16:50 Wolfgang Prabir Michele Masamichi Lubitz, K. Dutta, Bolte, Fujihira, Berlin Columbus Aubiere Yokohama Germany USA France Japan Gary Hodes, Rehovot Israel 17:00-18:20 W o r k s h o p s Workshops Boat Trip B r e a k f o r d i n n e r Conference Dinner and Entertainment 20:15-21:15 David O. Lord George Paul Chairman: Hall, Porter Kesselring, Frank Wilkinson, London London Villigen Loughborough UK UK CH UK Workshops --------- The workshops at IPS-10 are designed to provide an opportunity to discuss the results and scientific perspectives of a topic of your main interest in a more detailed fashion. Four workshops will be held in parallel: Thermodynamic aspects of solar energy conversion and photochemistry at elevated temperatures, quantum processes A.J. Nozik, P. Wurfel Electron transfer in photosynthesis and biomimetic model compounds; magnetic resonance studies H. Kurreck, K. Mobius Photoelectrochemistry and solar fuels H. Tributsch. F. Willig Photocatalysis in homogeneous and heterogeneous systems and environmental aspects of photocatalytic systems E. Pelizzetti, N. Serpone Call for papers --------------- Contributions from participants are encouraged. A book of abstracts will be distributed at the conference. Abstracts of plenary lectures, evening lectures, invited lectures and contributed papers must be sent to the conference secretariat of IPS-10, not later than February 28, 1994. All authors will be notified by April 1994 of the decision of the selection committee. Poster submission specifications will be sent to all authors of accepted contributions. The instructions for preparation of the abstracts are given in the enclosed guidelines. Proceedings ----------- The proceedings will be published about four months after the conference by Elsevier Science Publishers in the journal Solar Energy Materials and Solar Cells. Before and during the conference, participants can order the proceedings at the reduced price of CHF 35.00 which includes postage. After the conference, the proceedings have to be ordered direct from the publishers. Posters ------- The contributed posters will all be on display from Monday to Friday during conference hours. The best poster will be awarded a prize based on scientific content and quality of presentation. Location -------- The Thenth International Conference on Photochemical Conversion and Storage of Solar Energy (IPS-10) will be held in the Conference Centre, Interlaken, Switzerland. Registration ------------ If you wish to attend IPS-10, please complete the attached registration form (one copy per participant) and send it by to the IPS-10 secretariat with the appropriate payment, not later than March 31, 1994. Registration fees are as follows: before March 31, 1994 after March 31, 1994 Participants CHF 380.-- CHF 480.-- Students*) CHF 180.-- CHF 280.-- Accompanying persons CHF 95.-- CHF 130.-- Wednesday tour CHF 60.-- CHF 60.-- Conference dinner CHF 100.-- CHF 100.-- Proceedings CHF 35.-- CHF 35.-- The fee covers the book of abstracts, welcome reception, coffee breaks and the Friday boat trip. The conference dinner and a special tour on Wednesday can be booked separately. *) Students have to submit a declaration from their supervisor together with their registration form. Payment ------- Payments for registration must be made in Swiss Francs by money order and are due by March 31, 1994. No personal checks will be accepted. All transfer charges are payable by the participant. Transfer should be made to IPS-10, Bank account: 375.590.41G, Union Bank of Switzerland UBS, Bank clearing number 235, Bubenbergplatz 3, CH-3001 Berne. Cancellation ------------ If you cancel your registration before June 8, 1994, 50% of your registration fee will be refunded. No refunds can be made thereafter. If a written notifi- cation has been received by the IPS-10 Secretariat, the refund will be made. Please indicate your address and bank transfer number. Accomodation ------------ Accommodation is available in hotels close to the conference venue. A block booking has been made for conference participants and accompanying persons at hotels of different categories. The prices indicated on the Hotel Reservation Form include service, taxes and breakfast. (...) The Interlaken Tourist Office will send you confirmation of your reservation, at the same time indicating the name and address of your hotel. Book as soon as possible since rooms will be reserved on a first-come, first-served basis. Deadline for hotel reservation: April 24, 1994. After this date, confirmations will depend on hotel availabil- ity. Payments for hotel reservation (deposit or transmission of credit card number/final payment) have to be made direct to your hotel. Inquiries: Verkehrsverein Interlaken, Kongressabteilung, Hoheweg, CH-3800 Interlaken, Tel. +41 36 22 21 54, Fax +41 36 22 52 21. Third Circular -------------- The third circular containing full details will be sent by the end of May 1994 to those who have registered. The Organizing Committee would appreciate your supplying this information to others who may be interested in attending IPS-10. Language -------- The official language of the conference will be English. Deadline Table -------------- Abstracts February 28 1994 Registration March 31 1994 Hotel Reservation April 24 1994 Cancellation June 8 1994 Correspondence -------------- The IPS-10 Secretariat Institute of Inorganic and Physical Chemistry University of Berne Freiestrasse 3 CH-3000 Berne 9 Switzerland Tel. +41 31 631 42 36 Fax +41 31 631 39 94 International Organizing Committee ---------------------------------- E. Amouyal, France; Y. Cao, China; M. Calvin, USA; G. Calzaferri, Switzerland; F. Decker, Italy; M.A. Fox, USA; A. Fujishima, Japan; M. Fujihira, Japan; D. Gust, USA; G. Hodes, Israel; V. Krishnan, India; J.-M. Lehn, France; D. Meisel, USA; A. Nozik, USA; E. Pelizzetti, Italy; Lord G. Porter, U.K.; N. Serpone, Canada; H. Tributsch, Germany; F. Willig, Germany; K.I. Zamaraev, Russia. ------------------------------------------------------------------------------ Please send me this second circular in printed matter and a hotel reservation form: Name : .................................................................. Adress : .................................................................. .................................................................. .................................................................. Postcode : .................................................................. Town : .................................................................. Country : .................................................................. Tel. : .................................................................. Fax : .................................................................. This coupon can be sent by E-mail to braendle@iac.unibe.ch or by mail to the IPS-10 secretariat. Registrations and Contributions are only accepted if they are sent by mail or by fax to the IPS-10 secretariat. ------------------------------------------------------------------------------- Martin Braendle, Institute for Inorganic and Physical Chemistry, University of Berne, Freiestr. 3, CH-3012 Berne, Email braendle@iac.unibe.ch IPS-10 secretariat: Tel. +41 31 631 42 36 (secretary: B. Niederhauser) Fax +41 31 631 39 94 ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jul. 30 - Aug. 6, 1994 The Third International Conference for Systems Integration Sao Paulo City - Brazil July 30th - August 6th, 1994 ----------------------------------------------------------------- The Integration of Society for the Social, Economical, Scientific and Technological Development. This conference focuses on the integration of technologies, processes and systems, and the development of mechanisms and tools enabling solutions to complex multi-disciplinary problems dealing with agriculture, housing, telecommunications, financing and business, public services, education and software. The conference will provide an international and interdisciplinary forum in which researchers, educators, managers, practitioners and politicians, involved within the production process, can share novel research and development, education, production, trading, management and political experiences. Papers should deal with recent effort in theory, design, implementation, methodology, technics, tools and experiences of integration. Topics to be addressed include, but are not limited to: Technical and Scientific Aspects: - Integration, Modeling, Characterization and Automation of Process and Systems - Reengineering and Simplification of Processes - Computational Environments and Software Factories for Engineerind, Design, Manufacturing and System Development - Rol of Human Engineering in Integration - Experiences within National or Continental Software Projects - The Implication of Systems Integration for Manpower Skills - Quality Control and Certification in Organizational and Process Integration. Social, Political and Economical Aspects: - Experiences in Modeling, Development, Evolution and Integration of Enterprises - Experiences in Management and Identification of Value-Add Chains within Agriculture, Housing, Telecommunications, Financing and Business, Public Services, Education and Software - Public Policies and City Management - Management of Multi-dimensional Integration. Infrastructure Aspects: - Qualified Information Resources - Education and Training - Science and Technology - Enterprise Development. Information and Instructions for Authors: All papers must be in English or Portuguese, typed in double spaced format, and may not exceed 6,000 words. Each submission should provide a cover page containing author(s), affiliation(s), complete address(es), identification of principal author, and telephone number. Also include SIX copies of complete text with a title and abstract. Notice of acceptance will be mailed to the principal author(s) by March 15, 1994. If accepted, the author(s) will prepare the final manuscript, in English, in time for inclusion in the conference proceedings and will present the paper at the conference; otherwise, the author(s) will incur a page charge. Authors of accepted papers must sign a copyright release form. The proceedings will be published by the IEEE Computer Society Press. Send SIX copies of your paper(s) to: Prof. Peter A. Ng IIISis - USA Office - New Jersey Institute of Technology University Heights Newark, NJ 07102 USA For Further Information, Contact: Prof. Peter A. Ng Prof. Fuad Gattaz Sobrinho Fone:(1) (201) 596-3387 OR Phone:(55)(192) 41-4504 Fax: (1)(201) 596-5777 Fax: (55)(192) 41-3098 Email: ng_p@vienna.njit.edu Email: iiisis@ccvax.unicamp.br ------------------------------------------------------------------- >>>>>>>>>> Paper Arrival Deadline: March 3rd, 1994 <<<<<<<<<<<<<<<< ------------------------------------------------------------------- CONFERENCE COMMITTEE Conference Chair Fuad Gattaz Sobrinho IIISis Program Chair Peter A. Ng NJIT Finance & Business Co-Chair Alcir A. Calliari Banco do Brasil Agriculture Co-Chair Ney B. Araujo ABAG European Co-Chair Herbert Weber University of Dortmund Pac!fic Co-Chair Fumihiko Kamijo IPA Middle East Co-Chair Asuman Dogac METU South America Co-Chair Julio C. S. P. Leite PUC/RJ North America Co-Chair Bruce Berra Syracuse University Tutorials Co-Chairs Oscar Ivan Palma Pacheco EMBRAPA Murat M. Tanik SMU Organization Co-Chairs Rita de Cassia A. Marchiore IIISis Carole Poth NJIT Steering Committee Chair Peter A. Ng NJIT Honorary Advisors Raymond T. Yeh C. V. Ramamoorthy Laurence C. Seifert Honorary Conference Chair Irma Rossetto Passoni Sc&Tech, Info. and Comm. Comission of Brazilian Congress. Sponsored by IIISis - International Institute for Systems Integration, BB - Banco do Brasil, TELEBRAS, FINEP, CNPq, FBB, with colaboration of NJIT, SUCESU, EMBRAPA, ABAG, ACM e IEEE Computer Society. Instituto Internacional de Integracao de Sistemas - IIISis - Brazil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Aug. 8-9, 1994 Workshop of the ESF Programme "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 Chairman: M. Dolg (Stuttgart) Satellite Meeting of "2nd International Conference on f-Elements" Helsinki, Finland, 1-5 August 1994 Preliminary Programme: The purpose of this Workshop on Electronic Structure Methods for Lanthanides and Actinides is a comparison and evaluation of the methods currently available for calculating the properties of atoms, molecules and solids containing 4f and 5f elements. It is intended to have invited lectures (40 minutes) and short presentations (20 minutes) that are open for application. A poster session and a discussion session will be organized. The number of participants will be restricted to approximately 25. The following scientists have agreed to give presentations: P. Fulde (Stuttgart) P. Pyykkoe (Helsinki) W. C. Nieuwpoort (Groningen) N. Roesch (Muenchen) R. M. Pitzer (Columbus) B. Johansson (Uppsala) W. H. E. Schwarz (Siegen) C. Froese-Fischer (Nashville) G. L. Malli (Burnaby) A. K. Mohanty (Kingston) U. Kaldor (Tel Aviv) J. Hinze (Bielefeld) A. M. Simas (Recife) G. Liu (Argonne) M. F. Reid (Christchurch) M. Dolg (Stuttgart) Those who are interested to participate should contact M. Dolg, Institut fuer Theoretische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, e-mail: mdolg@hydrogen.mps.ohio-state.edu cfat1019@servus.rus.uni-stuttgart.de [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Aug. 8 - 12, 1994 Heterogeneous Supercomputing Techiques Workshop for Biomedical Researchers Pittsburgh Supercomuting Center Application deadline: July 1, 1994 Contact: Nancy Blankenstein, Biomedical Administrator blankens@psc.edu (please provide US postal address) or (412) 268-4960 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Aug. 21 - 26, 1994 American Chemical Society National Meeting, Washington, DC. ================================================================ CALL FOR PAPERS *************** American Chemical Society Computers in Chemistry Division Washington, D.C. Meeting, August 21-26, 1994 Program Chair: Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. Four(4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1994 to respective session or symposium chairpersons. PLEASE NOTE =========== Inquiries about individual topical sessions should be made directly to the appropriate session chair. Inquires and abstracts for the General Oral and Poster Sessions should be addressed to the Program Chair. =========== The Program =========== Bonding Models in Chemistry -- Two Sessions. Professor Timothy R. Hughbanks, Department of Chemistry, College Station, Texas 77843; Voice: 409-845-0215; Fax: 409-847-8860; e-mail: trh@chemvx.tamu.edu; Dr. Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. Molecular Dynamics on Parallel Computers -- Two Sessions. Dr. Bernard R. Brooks, Molecular Graphics and Simulation Laboratory, Division of Computer Research and Technology, NIH, Bethesda, Maryland 20892; Voice: 301-496-0148; Fax: 301-496-2172; e-mail: brbrooks@helix.nih.gov. Simulation of Membranes and Other Liquid Crystalline Systems -- Two Sessions. Dr. Richard W. Pastor, Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, Bethesda, Maryland 20892; Voice: 301-496-9508; Fax: 301-496-4684; e-mail: rwpastor@helix.nih.gov. Current Topics in Computational Polymer Science -- Two Sessions. Dr. John P. Puglia, Koch Membrane Systems, 850 Main Street, Wilmington, MA 01887; Voice: 508-657-4250; Fax: 508-657-5208; e-mail: johnp@world.std.com. Theoretical and Computational Modelling of NLO and Electronic Materials -- Five Sessions Dr. A. T. Yeates, Wright Laboratory, Materials Directorate, WL/MLBP Bldg. 654, 2941 P St. Ste. 1, Wright-Patterson AFB, OH 45433-7750; Voice: 513-255-9138; Fax: 513-255-9157; e-mail: yeatesat@picard.ml.wpafb.af.mil; Dr. S. Karna, Photonics Research Laboratory, Dept. of Chemistry, SUNY Buffalo, Buffalo, NY 14214; Voice: 716-829-3010; Fax: 716-829-2447; e-mail: chekarna@ubvm.cc.buffalo.edu Computational Advances in Chemical Dynamics -- Two Sessions. Dr. Evelyn Goldfield, Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, IL 60439; Voice: 708-252-4121; Fax: 708-252-4470; e-mail: evi@tc.cornell.edu. Experimental Design for Chemical Models -- Two Sessions. Dr. Karen Rappaport, Hoechst Celanese Research Division, R. L. Mitchell Technical Center, 86 Morris Ave., Summit, NJ 07901; Voice: 908-522-7868; Fax: 908-522-3913; e-mail: kdr@rlmtc.enet.hcc.com. What Chemists Should Know About Computers and How To Get It. -- One Session. Professor Raymond E. Dessy, Chemistry Department, Virginia Polytechnic Institute and State University, 107 Davidson Hall, Blacksburg, Virginia 24061; Voice: 703-231-5842; Fax: 703-231-3255; e-mail: dessyre@vtcc1.cc.vt.edu; Molecular Similarity and Database for Drug Design -- Two Sessions. Dr. B. D. Silverman, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice 914-784-7055; Fax: 914-784-7055; e-mail: sil@watson.ibm.com. Dr. Dave Weiniger. Daylight CIS, 419 East Palace Ave., Santa FE, NM 87501; Voice: 505-989-1000; Fax: 505-989-1200; e-mail: dave@daylight.com. Artificial Intelligence in Chemistry -- Three Sessions. Professor Dan P. Dolata, Department of Chemistry, University of Arizona, Tucson, Arizona 85721; Voice: 602-621-6337; Fax: 602-621-8407; e-mail: dolata@mercury.aichem.arizona.edu. Multitasking Workstations for Scientists -- Two Sessions. Dr. James W. Cooper, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice: 914-945-1356; Fax: 914-945-2141; e-mail: jwcnmr@watson.ibm.com. General Computational Chemistry - Poster and Oral Sessions. Dr. Angelo Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. ============================================================== CALL FOR PAPERS American Chemical Society Meeting Computers in Chemistry Division Washington, DC August 21-26, 1994 Purpose: To discuss applications and implications of modern multitasking computers and operating systems in chemistry. This provides a forum for presenters to discuss not only Unix applications, but OS/2, NT, Solaris, Chicago, and other newer operating systems and platforms such as Alpha Risc and the PowerPC. Papers in any area of chemistry will be considered, but papers describing the newest hardware and software widgets without actual chemical applications will be discouraged. Abstracts may be submitted by E-mail(preferably) or snail mail on an ACS Abstract form to James W. Cooper, jwcnmr@watson.ibm.com, IBM T J Watson Research Center, P O Box 218, Yorktown Heights, NY 10598. voice:914-945-1356 fax:914-945-2141. All abstracts must be received by Friday, April 15, 1994. ================================================================== CALL FOR PAPER Symposium on Molecular Modeling in Geochemical Sciences (First Annoucement) ACS Geochemistry Div. Washington, DC Aug. 21-25, 1994. Organizers Patrick G. Hatcher Jean-Loup Faulon Penn State University Sandia National Laboratories 209 Acadenic Project Bldg., P.O. Box 5800, University Park, PA 16802 Albuquerque, NM 87185-0710 Ph : (814) 865-7838 Ph : (505) 844-3186 Fax: (814) 865-3075 Fax: (505) 845-9500 e-mail: loup@fuelan.sandia.gov loup@geosc.psu.edu ***************************************************************************** Scope of the meeting A symposium sponsored by the Geochemistry division of the American Chemical Society will be hold at the ACS Washington meeting in August 94. Applications of computational chemistry to geochemical sciences will be considered. MO calculations, molecular simulations, sorption simulations, and computer-aided structure elucidation are possible topics if they are related to organic or inorganic geochemistry. Four copies of 150-words abstract (original on ACS Abstract Form) have to be sent to the organizers by April 1, 1994. Jean-Loup Faulon [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Aug. 22 - 26, 1994 --------------------------------------------------------------------------- PC'94 (PHYSICS COMPUTING '94) The 6th Joint EPS-APS International Conference on Physics Computing Lugano, Switzerland, Palazzo dei Congressi August 22-26, 1994 (Second Announcement) --------------------------------------------------------------------------- Jointly organized by the Swiss Scientific Computing Center (CSCS), Manno, Switzerland, belonging to the Swiss Federal Institute of Technology, Zurich (ETHZ), the EPS Interdisciplinary Group on Computational Physics and by the American Physical Society, Division of Computational Physics. Sponsored by EPS-APS, ETHZ, Computers in Physics, NEC Scientific Program --------------------------------------------------------------------------- PC'94 will give a detailed overview on the newest research results and developments in computational methodology for academia and industry, including invited papers, contributed papers, poster sessions, tutorials and vendor exhibitions. The purpose of the conference is to bring together researchers interested in innovative approaches in computational physics. Special emphasis will be given to algorithmical and high- performance computer implementation issues. Tutorial sessions organized by leaders in their respective fields will be held on the first conference day. Invited Speakers and their presentation topics (August 23-26, 94) --------------------------------------------------------------------------- Molecular Dynamics W. Andreoni, IBM Research Centre, Ruschlikon, CH L. Colombo, University of Milan, I V. Stepanyuk, Lomonosov State Univ. Moscow, Russia Physics Education C. Rebbi, Physics Dept., Boston Univ., USA Chaos and Dynamical Systems V. Demmel, MPI fur Extraterrestrische Physik, Garching, D Mesoscopic Physics H. deRaedt, Univ. of Groningen, NL H. deRaedt, Univ. of Groningen, NL E. Kaxiras, Dept. of Physics, Harward Univ., USA Electronic Structure of Molecules and Materials L. Ixaru, Inst. of Physics, Univ. of Bucharest, R You Zhou, Physics Inst., Univ. of Zurich, CH Plasmas U. Schwenn, MPI fur Plasma Physik, Garching, D Fluids and Turbulence T. Poinsot, CERFACS, Toulouse, F S. Lanteri, Inria, F Climate Modeling J. Hunt, Weather Office, Bracknell, GB Parallel Computation in Physics K. Bowler, Dept. of Physics, Univ. of Edinburgh, GB G. Meurant, CEA, Dept. Mathematiques Appliquees, F M.C.Payne, Dept. of Physics, Univ. of Cambridge, GB Monte Carlo and Critical Phenomena K. Binder, Physics Inst., Johannes Gutenberg-Univ., Mainz, D I. Morgenstern, Physics Inst., Univ. of Regensburg, D Industrial Applications B. Larrouturou INRIA, Sophia-Antipolis, F P. Sguazzero IBM ECSEC Center, Rome, I Self-Organization and Growth Phenomena M. Peyrard, Faculty of Science, Univ. of Lyon, F J. Kertesz, Bit, Budapest, H Cellular Automata and Lattice Gases B.Chopard, Parallel Computing Group, Univ. of Geneva, CH Numerical Methods I.M.Sobol, Inst. Math. Modelling, Moscow, Russia S. Obara, Dept. of Chemistry, Kyoto Univ., J Tutorials (Monday, August 22, 1994) --------------------------------------------------------------------------- 1 - Parallel Computation (1 day) 2 - Visualization Tools and Techniques (1 day) 3a - Introduction to Finite Elements Methods (1/2 day) 3b - Structured and Unstructured Adaptive Grids (1/2 day) 4a - Wavelets and Fourier Analysis (1/2 day) 4b - Electronic Structure Calculations (1/2 day) 5a - Introduction to Neural Networks (1/2 day) 5b - Symbolic Computation (1/2 day) Paper Submission (before February 28, 1994) --------------------------------------------------------------------------- Original Papers should be limited to 4 pages and submitted before February, 28, 1994. Formatting details will be given in due time. Please submit 4 copies of all materials. Accepted papers will be included as posters or as oral presentations. Papers will only be accepted if at least one of the authors has registered. In contrast with the arrangements at previous conferences in the Physics Computing series, the papers will be printed prior to PC'94 in a proceedings volume, that will be distributed to participants at the beginning of the conference. Registration --------------------------------------------------------------------------- Registration fee: (1) EPS member and affiliated societies ONLY: I am sending Sfr. 370.- (Sfr. 420.- after May 1994) to the account (*). (2) I am sending Sfr. 400.- (Sfr. 450.- after May 1994) to the account (*). (*) Account: "PC'94" Nr. JE-150.761.0 Swiss Bank Corporation (SBS) CH-6982 Agno, Switzerland At the conference there is the possibility to buy daily tickets at Sfr. 200.- /day. The registration fee covers the access to the conference and the proceedings book of the conference. Refund of the registration fee (less 10% administration costs) will only be granted if notification of cancellation has reached the conference secretariat before August 1, 1994. Lunches: Sfr. 25.- /day, payable at the conference Tutorials: (Students 50%) Sfr. 200.- /half day Sfr. 300.- /day A tutorial takes place only if at least 10 participants have registered. Registration Form ------------------------------------------------------ >-8 ---------------- Family Name: ____________________________________________________________ First Name: _____________________________________________________________ Organization: ___________________________________________________________ Mailing Address: ________________________________________________________ ZIP/City/State _________________________________________________________ Country: ________________________________________________________________ Phone: ____________________________ Fax: ________________________________ Email: __________________________________________________________________ Tutorials: 1 ___ 2 ___ 3a ___ 3b ___ 4a ___ 4b ___ 5a ___ 5b __ Date:______________________ Signature:___________________________________ ---- 8-< ------------------------------------------------------------------- PC '94 Scientific Advisory Committee --------------------------------------------------------------------------- Dr. Ralf Gruber (chairman) CSCS, Manno, CH Dr. Robert Allan SERC, Daresbury, GB Dr. David Anderson Univ. of California, Livermore, USA Prof. Alfonso Baldereschi EPFL, Lausanne, CH Dr. Ernesto Bonomi CSR4, Cagliari, I Prof. Roberto Car Univ. of Geneva, CH Prof. Robert De Groot Univ. of Nijemegen, NL Prof. Lev Degtyarev Keldysh Institute, Moscow, Russia Prof. Geerd Diercksen Max-Planck-Institut,Gerching bei Munchen, D Prof. Wolfgang Fichtner ETH Zentrum, Zurich, CH Prof. Roland Glowinski CERFACS, Toulouse, F Dr. Frederick James CERN, Geneva, CH Dr. Richard Kenway Edinburgh Univ., GB Prof. Peter Meier Univ. of Zurich, CH Dr. Jaroslav Nadrchal Academy of Sciences, Praha, CZ Prof. Risto Nieminen Helsinki University, Espoo, Finland Dr. Elaine Oran Naval Research Lab., Washington DC, USA Dr. Jacques Periaux Dassault Aviation, Saint-Cloud, F Dr. Adnan Podoleanu Polytechnical Institute of Bucharest,Russia Dr. Sauro Succi IBM ECSEC, Roma, I Dr. Toshikazu Takada NEC Corp. Tsukuba, Ibaraki, J Dr. Marco Tomassini CSCS, Manno, CH Prof. Tanias Vicsek Eotvos University, Budapest, H Hotel Information --------------------------------------------------------------------------- Hotel reservations may be arranged through the Palazzo dei Congressi in Lugano (Tel: +41/91/21 4774, Fax: +41/91/22 0323). Early registration is advisable in order to arrange proper accommodation. Social Programme --------------------------------------------------------------------------- A social programme is in preparation. An accompanying person's programme will be organized at the conference. Additional Informations --------------------------------------------------------------------------- The final program of the conference will be sent in June 1994. Inquiries about the Conference. PC'94 Centro Svizzero di Calcolo Scientifico CH-6928 Manno (Switzerland) Tel: +41/91/508211 Fax: +41/91/506711 E-mail: pc94@cscs.ch Official Carrier --------------------------------------------------------------------------- Swissair Crossair [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sept. 4 - 9, 1994 There is also the main European Structure-Activity meeting in Barcelona Sept 4-9 1994 (contact: QSAR10@IMIM.ES). I went to the one last year in Strasbourg and thought it was pretty good. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sep. 4-14, 1994 THE TENTH LAREDO SUMMER COURSES University of Cantabria -- City Council of Laredo SUMMER SCHOOL IN QUANTUM CHEMISTRY 4th -- 14th September 1994, LAREDO (Spain) Topics and Lecturers: -- "Density Functional Theory of Atomic Clusters" J.A. Alonso , University of Valladolid (Spain). 4 h. -- "Structure and Dynamics of van der Waals Clusters" . 6 h. G.Delgado-Barrio, Consejo Superior de Investigaciones Cientificas (Spain). -- "Chemisorption. Molecules on Surfaces" F. Flores , Universidad Autonoma de Madrid (Spain). 4 h. -- "Quantum Chemistry: The Molecular Orbital Approach" N.C. Handy , University of Cambridge (UK). 8 h. -- "Density Functional Theory of Atoms and Molecules" N.H. March , University of Oxford (UK). 5 h. ****************************************************************************** School Directors: J.A. Alonso , University of Valladolid (Spain) P.J. Grout , University of Oxford (UK) N.H. March , University of Oxford (UK) ****************************************************************************** Further information can be obtained from: The Secretary, A. Mananes , University of Cantabria (Spain) Address: Departamento de Fisica Moderna Facultad de Ciencias Avda. Los Castros s/n 39005 SANTANDER (SPAIN) Telephone : 34--42--201454 FAX : 34--42--201402 E-MAIL : MPEREZ@CCUCVX.UNICAN.ES ****************************************************************************** The School This Summer School is aimed mainly to young graduate Quantum Chemists and Physicists engaged in research work at the predoctoral or recent postdoctoral level. The School is the continuation of the Charles Coulson Summer Schools in Quantum Chemistry (held in Oxford until 1992) but with more emphasis this time on Density Functional Theory and the applications to Microclusters and Surfaces. Each course will be supported by a series of problem classes in which problems will be solved with the help provided by the staff. The written notes of the lectures will be given to the participants at the begining of the School. There will be an opportunity for participants to give a short talk about their current research topic. Participants will be accommodated at Hotel El Ancla , ten minutes walk from the Cultural Centre Doctor Velasco where lectures will take place and where several seminar rooms are also available. An excursion to Santillana del Mar and Puente Viesgo (prehistorical caves) is included in the program. The site In the north of Spain, on the shores of the Cantabrian sea, 50 Km from Santander, one finds the small fishing town of LAREDO. An old town with historic and artistic links, Laredo is also an important tourist centre with a modern residential area, a beautiful fishing port, a sailing club, and of course, its Salve beach, noted for its large size and safety. In the bay of Laredo, windsurfing, sailing and other sports are practiced. During the last ten years, Laredo has also been the site of the Summer Courses of the University of Cantabria. Fees The total cost, including residence, board and fees is: Spanish Ptas. 90.000 (Double room), 150.000 (Single room). However, there are a number of bursaries, of up to Ptas. 20.000, provided by the Spanish DGICYT and the STRIDE Program (CE). Applications Applications should reach the secretary address by 31st MAY, 1994. At the same address we should be glad to provide further information. Related Meetings The Tenth European Conference on Dynamics of Molecular Collisions will be held at Salamanca (Spain), August, 28--September,2. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sept. 4 - 16, 1994 METAL-LIGAND INTERACTIONS - STRUCTURE AND REACTIVITY A NATO ADVANCED STUDY INSTITUTE September 4-16,1994 Grand Hotel San Michele, Cetraro, Calabria, ITALY =============================================================================== ORGANIZING COMMITTEE LOCAL COMMITTEE Dennis Salahub (Montreal, Canada) Marirosa Toscano (Cosenza, Italy) Nino Russo (Cosenza, Italy) Franca Mele (Cosenza, Italy) Julius Jellinek (Boston, USA) Francesco Neve (Cosenza, Italy) Martin Moskovits (Toronto, Canada) Mauro Ghedini (Cosenza, Italy) Ha-Jo Freund (Bochum, Germany) Giovanni De Munno (Cosenza, Italy) Director Nino Russo (Cosenza, Italy) =============================================================================== OBJECTIVES: The goal of the ASI is to promote interactions amongst theorists and experimentalists in the several fields which deal with metal-ligand interactions (inorganic and organometallic chemistry, cluster science, surface science, catalysis) and to expose young researchers at an early stage of their career to the several conceptual frameworks that currently contribute to the area. The fundamental concern of the ASI will be the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, adsorbates, reagents, products) and the changes in these interactions during physical and chemical transformations. TOPICS AND LECTURERS: Ab Initio Theory: K. Morokuma (Emory University, USA) V. Staemmler (University of Bochum, Germany) Density Functional Theory: N. Russo (Universita della Calabria, Italy) D.R. Salahub(Universite de Montreal, Canada) Semi-empirical Theory: M. Mingos (Imperial College, UK) M.C. Zerner (University of Florida, USA) Complexes P. Braunstein (Universty of Strasburg, France) R.J. Puddephatt (University of Western Ontario, Canada) Clusters: P. Armantrout (University of Utah, USA) P. Hackett (Ottawa, Canada) M. Moskovits (University of Toronto, Canada) Surfaces: S. Ceyer (MIT, Cambridge, USA) H.J. Freund (University of Bochum, Germany) Catalysis: D.W. Goodman (Texas A& M University, USA) G.M. Zhidomirov (Novosibirsk, Russia) SPECIAL RESEARCH SEMINARS AND POSTER SESSIONS: In addition to the lectures, ample time will be reserved for a series of special research seminars (45+15 minutes talk), poster sessions, round tables, computer simulations, tutorials and informal discussions. GENERAL INFORMATION A NATO ASI is an international "summer school". Lectures are aimed at the postdoctoral level. The ASI students may be senior graduate students, postdoctoral fellows, university faculty members, government or industrial researchers. Attendance will be limited to about 80 students chosen on the basis of their interest and contributions to the subject area, the potential benefit to them and to the ASI from their attendance, and so as to achieve a balance of nationalities. Tuition: There will be no tuition fees for participants from academic institutions. Participants from industry will be asked to pay a tuition fee of $US 300 or, better, to have their companies make a more substantial contribution to the school (with appropriate recognition in the program and publication). Room and Board: Lodging will be at the Grand Hotel San Michele. With only a few exceptions, rooms will be assigned double occupancy. The cost of room and full board for the 12 nights is 1 100 000 Italian Lire (about $US 850). It is hoped that participants' institutions will cover most or all of the living expenses. However, the grant from NATO and other support should allow significant subsidies to those who would otherwise be unable to attend. Travel support: There is a possibility of limited travel support for those who would otherwise be unable to attend. Site: The meeting will take place at the Grand Hotel San Michele in Cetraro, Calabria, a beautiful hotel on the sea with all conveniences, a private beach, and a well-earned reputation for their meals. The closest airport is at Lamezia about an hour's flight south of Rome. A bus service will be arranged from Lamezia to the ASI site, with stops at Paola for those who arrive by train (4 hours from Naples; Naples is 2 hours by train from Rome). Cars may be rented at Lamezia. Besides the breathtaking beaches, mountains and sea-scapes, a short trip may be made to Reggio Calabria(an hour and a half by car) and the famous archaeologicalmuseum (the Riaci bronzes are nothing short of magnificent) and a short boat ride from there to Sicily or the Aeolian Islands with their active volcanoes and more superb beaches. APPLICATION: There is no special application form. Those wishing to attend should send a letter by normal mail or, better, by fax or electronic mail. This should specify: i) date and place of birth, together with present nationality ii) academic qualifications iii) present position and place of work iv) a BRIEF statement of ongoing research and publications relevant to the theme of the ASI v) number of publications and a (1-PAGE MAX.) list of the most recent or most important vi) students and postdocs should also have sent a brief letter from their research director supporting their attendance vii) those requesting financial aid should state how much and provide a brief justification. THE CLOSING DATE FOR APPLICATIONS IS MAY 30,1994. After that date, applications will be reviewed on a space-available basis. Please send one copy of application letters to: Prof. Nino Russo (NATO-ASI Director) Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende (CS) ITALY Tel: 39-(0)984 49 21 06 Fax: 39-(0)984 49 20 44 E.M.: RUSSO@CSFISI.CINECA.IT [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sept. 6 - 8, 1994 In article 28955@sparky.sterling.com, conpar94@risc.uni-linz.ac.at (CONPAR 94) writes: > > CONPAR 94 - VAPP VI > > Johannes Kepler University of Linz, Austria > September 6-8, 1994 > > > First Announcement > and > Call For Papers > > >The past decade has seen the emergence of two highly successful series of >CONPAR and of VAPP conferences on the subject of parallel processing. The >Vector and Parallel Processors in Computational Sciene meetings were held in >Chester (VAPP I, 1981), Oxford (VAPP II, 1984), and Liverpool (VAPP III, >1987). The International Conferences on Parallel Processing took place in >Erlangen (CONPAR 81), Aachen (CONPAR 86) and Manchester (CONPAR 88). In 1990 >the two series joined together and the CONPAR 90 - VAPP IV conference was >organized in Zurich. CONPAR 92 - VAPP V took place in Lyon, France. > >The next event in the series, CONPAR 94 - VAPP VI, will be organized in 1994 >at the University of Linz (Austria) from September 6 to 8, 1994. The format of >the joint meeting will follow the pattern set by its predecessors. It is >intended to review hardware and architecture developments together with >languages and software tools for supporting parallel processing and to >highlight advances in models, algorithms and applications software on vector >and parallel architectures. > >It is expected that the program will cover: > >* languages / software tools * automatic parallelization and mapping >* hardware / architecture * performance analysis >* algorithms * applications >* models / semantics * paradigms for concurrency >* testing and debugging * portability > >A special session will be organized on Parallel Symbolic Computation. > >The proceedings of the CONPAR 94 - VAPP VI conference are intended to be >published in the Lecture Notes in Computer Science series by Springer Verlag. > >This conference is organized by GUP-Linz in cooperation with RISC-Linz, ACPC >and IFSR. Support by GI-PARS, OCG, OGI, IFIP WG10.3, IEEE, ACM, AFCET, CNRS, >C3, BCS-PPSG, SIG and other organizations is being negotiated. > >Schedule: > >Second Announcement and Final Call for Papers October 1993 >Submission of complete papers and tuturials Feb 15 1994 >Notification of acceptance May 1 1994 >Final (camera-ready) version of accepted papers July 1 1994 > >Paper submittance: > >Contributors are invited to send five copies of a full paper not exceeding 15 >double-spaced pages in English to the program committee chairman at: > > CONPAR 94 - VAPP VI > c/o Prof. B. Buchberger > Research Institute for Symbolic Computation (RISC-Linz) > Johannes Kepler University, A-4040 Linz, Austria > Phone: +43 7236 3231 41, Fax: +43 7236 3231 30 > Email: conpar94@risc.uni-linz.ac.at > >The title page should contain a 100 word abstract and five specific keywords. > >CONPAR/VAPP also accepts and explicitly encourages submission by electronic >mail to conpar94@risc.uni-linz.ac.at. Submitted files must be either > >* in uuencoded (preferably compressed) DVI format or >* in uuencoded (preferably compressed) Postscript format > >as created on most Unix systems by > >cat paper.dvi | compress | uuencode paper.dvi.Z > paper.uue > > >Organising committee: > >Conference Chairman: Prof. Jens Volkert >Honorary Chairman: Prof. Wolfgang Handler >Program Chairman: Prof. Bruno Buchberger >Members: Alfred Spalt, Wolfgang Schreiner >Conference Address: > > University of Linz, > Dept. of Computer Graphics and Parallel Processing (GUP-Linz), > Altenbergerstr. 69, A-4040 Linz, Austria > Tel.: +43-732-2468-887 (885), Fax.: +43-732-2468-10 > Email: conpar94@gup.uni-linz.ac.at > >Provisional program committee: > >Chairman: Buchberger B. (A) >Burkhart H. (CH), Cosnard M. (F), Delves L.M. (UK), Ffitch J. (UK), Haring G. >(A), Hong H. (A), Jesshope Ch. (UK), Jordan H.F. (USA), Kaltofen E. (USA)., >Kleinert W. (A), Kuchlin W. (D), Parkinson D. (UK), Miola A. (I), Mirenkov N. >(J), Muraoka Y. (J), Reinartz K.D. (D), Steinhauser O. (A), Wait R. (UK), Wang >P. (USA)., Zinterhof P. (A) > >Reply Form: > >We encourage you to reply via e-mail, giving us the information listed below. >If you do not have the possibility to use e-mail, please copy the form below >and send it to the conference address. > > > > CONPAR 94 - VAPP VI > Reply Form > > >Name:..................................First Name................Title........ > >Institution:.................................................................. > >Address:...................................................................... > >Telephone:.....................Fax:...........................E-Mail:......... > >Intentions (please check appropriate boxes) > > o I expect to attend the conference > o I wish to present a paper > o I wish to present at the exhibition (industrial / academic) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sep. 8-13, 1994 European Science Foundation Research Conference on ***************************************************************************** Theoretical Models of Chemical Reactivity: Modelling Photochemical Reactivity ***************************************************************************** San Feliu de Guixols (near Barcelona) Spain 8-13 September 1994 Chairman M.A. Robb (London) Vice-chairmam F. Bernardi (Bologna) Advisory Committee P-O. Lowdin (Uppsala), J. Bertran (Barcelona), P.v R Schleyer (Erlangen,WATOC) Scope of the meeting This is the second meeting in the series Theoretical Models of Chemical Reactivity. The objective of the series is to provide a 'survey' of current applications of modern theoretical and computational methods to different aspects of chemical reactivity. The first meeting was held in the same location 2 years ago on the subject Modelling Organic Reactivity in Solution. This second conference is centred on the problem of modelling photochemical reactions. The meeting brings together experimentalists and theoreticians to discuss the ways in which experimental and computational tools can be integrated to study important photochemical processes. Several facets of this problem will be discussed in the light of the participants experience and recent results ranging from small molecule studies through to photobiology. The understanding of the intimate mechanism of photochemical reactions is a topic of great current scientific interest. New computational and experimental methods have recently been applied to many photochemical problems and are leading to accurate mechanistic information. On the one hand the theoretical chemist is now providing detailed potential energy surfaces for the excited states including the location of intermediates and conical intersections. These surfaces may be used to provide realistic simulations of the excited state dynamics. On the other hand, new experiments are now generating detailed information about the course of photochemical reactions. It has recently been possible to gain insight in the nature of the photochemically active excited state and time-evolution of organic species. These experiments are carried out in a variety of conditions ranging from solution to matrix isolation and cool jet. Biological molecules are also being investigated with modern time-resolved spectroscopic techniques. As a consequence, a wealth of new experimental data is being generated that needs to be complemented with a mechanistic interpretation. The meeting will be of interest to the theoretician who is interested in photochemical problems and the experimentalist who is interested in providing the stimulus for theoretical work or who may be carrying out theoretical work himself. Topics to be included Computation of Excited State Potential Energy Surfaces. Dynamics in the region of Conical Intersections. Computation of Electron-Transfer Processes. Accurate Computation of Excitation Energies. Photochemistry in Biological Systems. Far UV methods, Laser Flash Photolysis, Matrix Isolation Techniques. Time-Resolved Spectroscopic Methods. Applications of modern computational and experimental methods to photochemical reactions in organic (isomerization of Polyenes, Aromatic Systems,a,b-enones, Aza-compounds, electron transfer etc.) and biological (Rhodopsin, Vitamin D, Photoreceptors, etc.) systems. ******************************************************************* A POSTER SESSION AND ROUND TABLE DISCUSSIONS WILL ALSO BE ORGANIZED ******************************************************************* INVITED SPEAKERS INCLUDE J. Michl USA University of Colorado at Bolder W. Leigh CDN Mc Master University Hamilton M. Squillacote USA Auburn University, Alabama A. Warshel USA University of Southern California Los Angeles R. A. Mathies USA University of California Berkeley, California D. Philips GB Imperial College, London M. Merchan E Universitat de Valencia, Valencia K.V. Mikkelsen DK University of Copenhagen R. Wilbrandt DK Ris National Laboratory, Roskilde M. Olivucci I Universita di Bologna F. Zerbetto I Universita di Bologna R. Bonneau F Universite de Bordeaux J-P. Malrieu F Universite Paul Sabatier W.J. Buma NL University of Leiden J. Cornelisse NL Leiden University J.W. Verhoeven NL Universiteit van Amsterdam W. Adam D Universitt Am Hubland Wrzburg K. Schaffner D Max Planck Institute fr Kohlenforschungund Strahlenchemie,Ruhr H. Koppel D Universitt Heidelberg V. Bonacic- Koutecky D Frie Universitat Berlin Further Information ******************** The conference is part of a programme of meetings organized by the European Science Foundation and is also supported by WATOC. The conference fee is estimated to be 3300FF. Some funds are available to assist young researchers and those from less favoured regions of Europe. Application forms and further information from Caroline Grimont, European Science Foundation, 1 Quai Lezay-Marnesia, 67080 Strasbourg France, telephone +33-88767135 FAX +33-88366987 informal enquiries to Professor M. A. Robb, Chemistry Department, King's College London, Strand, London WC2R 2LS, UK, telephone +44-71-873-2098 FAX +44-71-873-2810, e-mail UDCA700@bay.cc.kcl.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sept. 29 - Oct. 1, 1994 2nd European Congress of Pharmaceutical Sciences 29th September - 1st October, 1994 Berlin, Germany ------------------------------------------------------------------------------- The 2nd European Congress of Pharmaceutical Sciences will take place in Berlin, Germany from September 29 to October 1, 1994. The programme will consist of 4 Plenary Trend Lectures and 14 Parallel Symposia on current topics in pharmaceutical sciences to be presented during three days. Short communications and poster sessions will complement the programme. The expected number of participants is approximately 1000. ------------------------------------------------------------------------------- Programme, registration form and further information can be obtained from: Apothekerhaus Carmerstrasse 3 10623 Berlin Germany Tel: (49) 30-3135091 Fax: (49) 30-3123081 ------------------------------------------------------------------------------- Congress Schedule Thursday September 29, 1994 Plenary Lecture J. Drews The evolution of biomedical science and the future of drug design Parallel Symposium 1 Enzymes as targets for drug development A.W. Alberts Recent approaches to cholesterol biosynthesis inhibition R.W. Hartmann Selective inhibition of steroidogenic P450 enzymes: Current status and future perspectives Parallel Symposium 2 Drug targeting D.J.A. Crommelin Targeting of peptide and protein drugs H.P. Merkle New aspects of pharmaceutical dosage forms for controlled drug delivery of peptides and proteins Parallel Symposium 3 Alternative methods to animal experimentation A. Cordier Strategy of using in vitro tests in preclinical safety testing B. Garthoff The use of transgenic animals in drug research Parallel Symposium 4 Pharmaceutical impact on chronic disease therapy R. Paoletti Combined drug therapy and the prevention of cardiovascular diseases J. Urquhart Compliance as a major determinant for the success of chronic drug treatment J.C. Aschoff Physostigmin for cerebellar ataxia's: The phantasies of a clinical neurologist and the real problems in developing a legalized therapeutic system (TTS) Friday September 30, 1994 Plenary Lecture E. De Clercq Trends in drug development for the treatment of AIDS Parallel Symposium 5 Receptor selectivity and drug development J.-C. Schwartz Molecular biology of receptors and drug design T.W. Schwartz Molecular mechanism of agonists and antagonists on neuropeptide receptors Parallel Symposium 6 Computer based methods in pharmaceutical sciences G. Folkers Modelling of ligand-protein interaction complexes as a basis of drug design Y.C. Martin Utility and challenges of 3D databases in new drug discovery Parallel Symposium 7 Overcoming biological barriers C. Laboisse Intestinal cell culture models H. Lennernas Gastrointestinal absorption mechanisms: A comparison between animal and human models Parallel Symposium 8 Non invasive techniques in drug development P. Hartvig PET-illuminating in vivo drug disposition C.G. Wilson Application of gamma scintigraphy to modern dosage form design M. Rudin In vivo magnetic resonance imaging and spectroscopy in pharmacological research: Applications to drug development and profiling Parallel Symposium 9 Pharmacoeconomics - a perspective on drug cost and drug benefit B. Joensson Health economics - what is it about? M.F. Drummond Health economic evaluation and reimbursement of pharmaceuticals G. Kobelt-Nguyen Health economics - an industry perspective Saturday October 1, 1994 Plenary Lectures J. Feijen The impact of biomaterials on pharmacists to drug research Y. Torud Contributions of European pharmacists to drug research Parallel Symposium 10 New approaches in drug synthesis P. Krogsgaard-Larsen Agonists, partial agonists and antagonists at GABA and glutamate receptors in Alzheimer's disease: Chemistry and pharmacology K.T. Wanner Chiral N-acyliminium ions as new tools in the asymmetric synthesis of CNS-active compounds Parallel Symposium 11 Antioxidants and cell protection S. Orrenius Intracellular oxidative processes and cell killing C. Galli Natural antioxidants, lipid peroxidation and platelet/leukocyte functions Parallel Symposium 12 Prediction of drug metabolism D.A. Smith Chemistry and enzymology: Their use in the prediction of human drug metabolism W. Taeschner Prediction of genetic variation of drug metabolism Parallel Symposium 13 Plant metabolites as models for modern drug research W.F. Fleck Benzo[a]naphthacenequinones from microorganisms as models of modern drug research W. Kubelka Constituents of higher plants as models for modern drug research M. Tanker Certain Anatolian plants and their constituents influencing drug disposition Parallel Symposium 14 New opportunities for near infrared (NIR) spectrometry in pharmaceutical and biomedical analysis C. van der Vlies The use of NIR spectrometry in the pharmaceutical control laboratory M. Josefson New opportunities with NIR spectrometry in the analysis of dosage forms R.A. Lodder NIR-Spectrometric imaging ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Oct. 25 - 30, 1994 Societa' Chimica Italiana and Consiglio Nazionale delle Ricerche INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Experimental and Theoretical Aspects Florence, October 25-30, 1994 _____________________________________________________________________________ SCOPE. The aim of this symposium is to bring together experimentalists and theoreticians to illustrate important aspects of the reactivity occurring at transition metal centers. This field is of topical importance in chemistry, given the implications for the development of selective processes and the reactions of biological relevance promoted by transition metals. Substantial progress ,may be expected if the explorers of the experimental facts and the pursuers of theoretical ideas can talk to each other by using an unique language. This symbiosis is a primary goal for the chairmen of the symposium and for the Organizing Commitee. The program will consist mainly of topical lectures which alternate between experimental and theoretical viewpoints. There will be opportunities for discussion and poster presentantion for anybody willing to bring their personal scientific contributions. TOPICS OF THE SYMPOSIUM. Among general topics, the following arguments will be prominently addressed: A) Organometallic Chemistry and Catalysis Activation and formation of C-C bonds. Metal-assisted transformations of C1 molecules. Oxidations. Selective hydrogenation reactions. B) Bioinorganic Chemistry Phothosynthesis. Metal-carbon bond homolysis. Oxygen transport and transfer. Electron transfer reactions. C) Theoretical Aspects The status of the art in the qualitative understanding of reactions and their quantitative reproducibility. The relations between structure and reactivity. CONFERENCE ORGANIZATION. The conference is being organized by the Societa' Chimica Italiana and supported by the Consiglio Nazionale delle Ricerche (C.N.R.) The chairmen Dr. Claudio BIANCHINI and Dr. Carlo MEALLI of the Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (CNR, Florence) cooperate with the International Scientific Commette, formed by the following members: Romano Cipollini, Rome (President) Ivano Bertini, Florence Geoffrey Wilkinson, London Fred Basolo, Evanston Luigi Venanzi, Zurich Luis Oro, Zaragoza Oriano Salvetti, Pisa Giovanni Natile, Bari Gian Luigi Casalone, Milano A local Organizing Commettee is formed by: Drs. Alberto Vacca, Andrea Scozzafava, Mario Piccioli and Maurizio Peruzzini (Scientific Secretary). LOCATION. Florence is the well renowned Renaissance town in Tuscany, central Italy (ca. 2hrs from Rome, by train). There is a small local airport connected to the major european cities and the city is directly connected by train with the airport in Pisa (ca. 1hr). The site of the symposium is located in the historical downtown, close to the major monuments and galleries (walk in five minutes to the Uffizi Gallery). SCIENTIFIC PROGRAM. The symposium is intented to provide a Forum for outstanding lecturers highlighting the transition metals as common denominators of the chemical reactivity. The areas of interest will span from Organometallic to Bioinorganic Chemistry and equal opportunities are given to the experimentalists and to the interpreters of the reaction mechanisms through a variety of theoretical approaches. The arrival of the participants is on Tuesday, October 25th. There will be unique daily sessions starting on Wednesday, October 26th and terminating on Sunday the 30th. Each morning and afternoon session will comprise topical lectures (45 min. each) presented from outstanding speakers, alternating between the experimental and theoretical areas. The following have already agreed with enthusiam to present a lecture: Thomas ALBRIGHT (USA) Gilbert BALAVOINE (France) Maurice BROOKHART (USA) Fausto CALDERAZZO (Italy) Maria CALHORDA (Portugal) Ernesto CARMONA (Spain) Ken CAULTON (USA) Paolo CHIUSOLI (Italy) Alain DEDIEU (France) Pierre DIXNEUF (France) Gerhard ERKER (Germany) Odile EISENSTEIN (France) Pier Carlo FANTUCCI (Italy) Carlo FLORIANI (Switzerland) Harry GRAY (USA) Mauro GRAZIANI (Italy) Wolfgang HERRMANN (Germany) Roald HOFFMANN (USA) Peter HOFMANN (Germany) Bernhard LIPPERT (Germany) Claudio LUCHINAT (Italy) Daniel MANSUY (France) Luigi MARZILLI (USA) Mike MINGOS (England) Keiji MOROKUMA (Japan) Tom O'HALLORAN (USA) Guy ORPEN (England) Rinaldo POLI (USA) Warren ROPER (New Zealand) Roberto SANCHEZ-DELGADO (Venezuela) Antonio SGAMELLOTTI (Italy) Alex SHILOV (Russia) Kaz TATSUMI (Japan) Kees VRIEZE (Netherlands) Antonio XAVIER (Portugal) Another vital and significant component of the conference will be the poster session to which contributions are warmly invited. Anyone wishing to offer a scientific contribution should submit not later than March 31 1994 a title and a synopsis to the Scientific Secretariat of the symposium, Dr. Maurizio Peruzzini, ISSECC, CNR, Via J. Nardi 39, 50132 Florence, Italy. PROCEEDINGS. The invited lectures and contributed poster papers will be published after refereeing, in an appropriate volume distributed to the participants. HOTEL RESERVATIONS Room reservations will be processed through Signora Leila Tarini CTU-VIAGGI, Via San Gallo 9r, Firenze. Tel 0039-55-283733, FAX 210915 Block reservations have been made at several Hotels of different category (*, **, ***, ****). The special Conference rates will be communicated in the next circular, in early 1994. Due to the long tourist season in Florence, it is recommended to make reservations prior April 30th 1994. PREREGISTRATION AND REGISTRATION. Registration is required for all partecipants to the Conference. A Conference Registration Form must be completed and sent, with the appropriate payment of $300 (students $150, members of the Societa' Chimica Italiana $250) not later than April 30th 1994. A $50 discount is given for preregistrations postmarked until January 31st 1994. Please send your registration form by regular mail or fax to: Societa' Chimica Italiana Viale Liegi 48c 00198 ROME ITALY FAX 0039-6-8548734 (Tel. 0039-6-8549691) Please confirm, as soon as possible, your pre-registration via e-mail to one of the addresses listed below: mealli@cacao.issecc.fi.cnr.it bianchin@cacao.issecc.fi.cnr.it peruz@cacao.issecc.fi.cnr.it FURTHER INFORMATION. Additional information including details of the programme will be sent to all who have notified their interest in the conference by writing to one of the chairmen, Dr. Claudio Bianchini or Dr. Carlo Mealli or to the Scientific Secretary of the Symposium. Dr. Maurizio Peruzzini: Postal Address: ISSECC-CNR Via J. Nardi 39 50132, Florence Italy Telephone: 0039-55-245990 or 2346653 Fax 0039-55-2478366 E-mail addresses: bianchin@cacao.issecc.fi.cnr.it --- mealli@cacao.issecc.fi.cnr.it -- peruz@cacao.issecc.fi.cnr.it -- _____________________________________________________________________________ REGISTRATION FORM INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects Form for REGISTRATION (not later than April 30 1994) and/or PRE-REGISTRATION (immediately) Mail, or Fax Registration to: Rita Bugliosi Societa' Chimica Italiana Viale Liegi 48c 00198 ROME ITALY FAX 06-8548734 E-mail Pre-Registration to: mealli@cacao.issecc.fi.cnr.it or peruz@cacao.issecc.fi.cnr.it name (as it will appear on the badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ Mailing Address: _________________________ ____________________________________ ____________________________________ ____________ ____________________________________ City _____________________ Zip Code ______________State ________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ I may be accompanied by _____ persons. Mode of payment. ____________________ I intend to submit a poster Yes ____ No ____ Abstracts must be received no later than April 30, 1994. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Oct. 30 Nov. 1, 1994 NMR as a Structural Tool for Macromolecules:current status and future directions Place: Indiana University -Purdue Unversity Indianapolis Deadline: Aug,1 , 1994 Tel:(317)278-1263 FAX:(317)274-2393 e-mail:PADMINI@INDYVAX.IUPUI.EDU Information from Uli who has the application form [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Nov. 11-12, 1994 We are pleased to announce a 3rd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium will cover all areas of Computational Chemistry as well as Quantum Chemistry . The local host of the conference is US Army Engineer Waterways Experiment Station. The meeting will be held at the Holiday Inn of Vicksburg(40 miles west from Jackson), Mississippi on November 11 & 12, 1993. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition, a welcoming reception is scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. In addition, a speciall issue of Structural Chemistry will be devoted for selected paper from the Conference. Thus far, the response to the conference has been very enthusiastic and encouraging. We hope you will be able to attend and participate in this event. The deadline for registration and an abstract submission is September 15, 1994. Jerzy Leszczynski Chairman of the Organizing Committee Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Dec. 17-21, 1994 There is a Eurasia conference in Kuala Lumpur 17-21 December 1994.It will have sessions on drug design and comp chem. It is sponsored by the Federation of Asian Chemical Societies and the Federation of European Chemical Societies. (contact: IKM fax 60-3-7189909) There are some lovely reorts nearby (eg the Sheraton on the island of Langkawi) for after the conference (I just came back from doing a similar thing!) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun or July (date to be announced), 1995 Molecular Graphics Society Annual Meeting. There is also an international molecular design meeting in Queensland Australia (near the Great barrier Reef) in mid 1995. It will be sponsored by the US and European Molecular Graphics Societies (the 1994 meeting is in Chicago in July 1994) and the Royal Australian Chemical Institute (contact: me or Peter Andrews: p.andrews@mailbox.uq.oz.au).