From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.04 METAL-LIGAND INTERACTIONS - STRUCTURE AND REACTIVITY 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 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.05 HIGH RESOLUTION MOLECULAR SPECTROSCOPY XIII INTERNATIONAL CONFERENCE ON HIGH RESOLUTION MOLECULAR SPECTROSCOPY POZNAN 94 SEPTEMBER 5 - 9, 1994 International Steering Committee: Local Organization Committee: Address: J. T. Hougen - Chairman M. Betrancourt G. Di Lonardo V. Tyuterev M. Winnewisser J. Konarski - Chairman J. Galica J. Koput M. Kreglewski J. Rychlewski Grunwaldzka 6 PL 60-780 Poznan, Poland Tel. (+4861) 699-181 ext. 455 Fax. (+4861) 658-008 E-mail: poznan94@PLPUAM11.BITNET SECOND CIRCULAR Dear Colleague, This circular gives further information about the XIII International Conference on High Resolution Molecular Spectroscopy at Poznan, Poland, in September 1994. The Conference will be located at the facilities of the Adam Mickiewicz University in Poznan. I. Scientific program: 1. The meeting will last five days and the scientific program covers a broad field of modern theoretical and experimental vibrational-rotational high resolution spectroscopy. Two sessions will be held each day, morning and afternoon, except Tuesday afternoon when the excursion is planned. All sessions will be plenary. 2. The following invited speakers have already confirmed their participation in the meeting: M. S. Child J. Demaison J. M. Flaud L. Fusina J. T. Hougen H. Jones G. Pierre V. Spirko W. Stahl W. T. Raynes B. Winnewisser 3. The contributions can be presented at poster sessions or as short ( 15 minutes) talks. The Organizing Committee can not guarantee that all wishes will be fulfilled. II. Abstracts: Each abstract should be printed on a single page of A4 paper (21 x 29.7 cm), headed with the title, name(s), affiliation and mailing address of the Author(s). The name of the Author who will attend the meeting should be underlined. For the detailed information see the attached sheet. Two copies of your abstract should be received by the Local Organizing Committee at Poznan before May 15th, 1994. III. Participation fee (in USA $): regular fee $ 150,- reduced fee for students (please do not forget your student ID) $ 60,- fee for accompanying persons $ 120,- This fee covers: organization of the meeting, printing of the book of abstracts, refreshment on Sunday evening September 4th, excursion with banquet on Tuesday, cultural event on Thursday evening. The fee for accompanying persons covers also two additional excursions. IV. Accommodation: 1. At the University dormitory "Jowita" (200 m from the main University building where the meeting will be held): - single room (two rooms share a bathroom) $ 10,- per night (including breakfast) - meals (lunch and dinner) in the cafeteria $ 10,- per day (i.e. $ 5,- per meal) 2. At the hotels: within the walking distance from the main University building there are hotels at $60 - 120 per night (including breakfast). For those who will pay the registration fee a reservation in the hotels can be made (in general the withdrawal of the reservation is difficult). 3. The accommodation and meals should be paid upon the arrival in Poznan at the Conference Office at the "Jowita" dormitory. V. Payment: - participation fee should be paid in the USA $ before May 15th, 1994, to the following account: UAM Poznan, Poland WBK VI O/Poznan 356224 - 4721 - please indicate the purpose: XIII HRMS 249.30.202 - If you forget to indicate the purpose we may have problem in locating your payment. The third circular will be distributed before the end of June. Looking forward to see you in Poznan, the Local Organizing Committee will appreciate your observance of the deadlines. -------------------------------------------------------------------- Poznan is located in the western part of Poland, 300 km west of Warsaw, east of Berlin, and north of Prague. It 1300 km west of Moscow and 1400 km east of Paris. How to reach Poznan? (a) by plane - Poznan has connection to many cities in Europe and America through the Warsaw airport. The local airport offers direct connection to Dusseldorf. (b) by train - Eurocity network connects Poznan with main cities in Europe. There are two fast trains per day from Moscow, St.Petetersburg, and one from Brussels, Koln, Kiev, Vilnius, Budapest and Prague. (c) by car - from Berlin 240 km ( highway 30/E2), from Prague 425 km (route E67/8 to Wroclaw and route NR 5 from Wroclaw to Poznan) REGISTRATION FORM (should be returned before May 15th, 1994) Surname (Mr, Ms): First name: Number of accompanying persons: Affiliation: Address: Phone: Fax: E-mail: Title of the contribution: Desired form of the contribution: Poster Oral Reservation of the accommodation: from .............. to .............. September 1994: a) in the hotel ( single, double, ............... room) yes no Price range in USA $ per person: ................................ b) in the "Jowita" dormitory yes no (for accompanying person a separate room will be reserved) Reservation of meals: lunch Mo Tu We Thu Fri dinner Mo Banquet We Thu (The cost of banquet is included in the participation fee.) I have transferred a total of USA $ ............ on (date) to your account. Other wishes: ...................................... Signature [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.06 International Association for Media in Science Date: Sept. 6 - 8, 1994 CALL FOR MATERIALS TO BE SCREENED AT THE THIRD CONGRESS OF THE INTERNATIONAL ASSOCIATION FOR MEDIA IN SCIENCE taking place at the UNIVERSITY OF LOUGHBOROUGH 6th - 8th SEPTEMBER 1994 The International Association for Media in Science (IAMS) will be holding its third Congress in parallel with the British Association for the Advancement of Science's Festival of Science which runs from 5th - 9th September 1994. The IAMS Congress is inviting people from over 13 countries to attend. The meeting will provide screening sessions and workshops on the distribution of science film/video/television and new media. There will be evening screenings of programmes and films on science from IAMS members and associates as well as film and television productions from archives from around the world. The Congress will be of particular interest to scientists, programme makers, media producers and teachers. A wide range of subject areas will be covered including biology, zoology, physics, anthropology, chemistry, medicine and environmental issues. If you are a user or maker of science programmes, or if you are involved in creating courseware, data bases or computer programmes incorporating pictures, movies and/or sound for use in science and technology, then please get in touch with us as soon as possible if you would like to show your materials at the Congress. Anyone who would like to participate in this event or who requires more details on the content of the programme, please contact us at the address below. =============================================================================== IAMS CONGRESS c/o British Universities Film & Video Council First Floor 55 Greek Street London W1V 5LR United Kingdom Tel: 071-734 3687 (Int. +44/71/734 3687) Fax: 071-287 3914 (Int. +44/71/287 3914) e-mail: BUFVC@OPEN.AC.UK -------------------------------------------------------------------------------- The British Universities Film & Video Council, founded in 1948, exists to promote the use, production and study of film and related audio-visual media for higher education and research. ================================================================================ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.06 Vector and Parallel Processors in Computational Science 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 Science 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) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.06(NJ), 94.09.07(MA) Mass Screening and Compound Design Seminar Announcement: Mass Screening and Compound Design: Integrated Advances in Discovery September 7, Princeton, NJ September 8, Cambridge, MA ------------------------------------------------------------------------------ Tripos and Silicon Graphics invite you to learn about recent advances in compound discovery. The seminar will emphasize the applications of new software for mass screening and productivity tools in molecular design. The seminars will be held at the Nassau Inn in Princeton on September 7, and at the Guest Quarters Suite Hotel in Cambridge on September 8. The seminar is free and Tripos will provide lunch and other refreshments. If you are interested in attending, please send me e-mail or call Haley Webb 1-800-323-2960 and I will mail you more information and directions. If you use e-mail please include your address, telephone number, and number of people in your group that will attend, and the location of the seminar you will attend. The agenda includes: Dr. Scott DePriest, Tripos "An Integrated System for Drug Design" Debbie Loughney, Johnson & Johnson "Research Applications of Tripos UNITY Software in the Discovery Cycle" Dr. Bob Clark, Tripos "Innovative Tools for Computer-Aided Mass Screening" Dr. Akbar Nayeem, Tripos "Biomolecular Modeling Applications" Review of new hardware developments by Silicon Graphics Discussion of NMR structure determination Demonstrations and Hand-On session [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.08 Chicago Computational Chemistry Club (CCCC) Date: Sep. 8, 1994 Dear CCCC participant, The next seminar talk under the CCCC auspicies will be held on Thursday, the 8th September, 1994 at the Northwestern University campus, as outlined below. Speaker : Peter J. Zielinski Illinois Institute of Technology Title : A New Method for Designing Ligands Venue : Room No. 1358, Tech Building, Department of Physics, Northwestern University, 2145 Sheridan Road, Evanston IL 60208. Pizza and soft drinks will be served from 6:30 - 7:30. Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545, e-mail : rao@skcla.monsanto.com ; Mark Ratner: 708-491-5652 ; e-mail : ratner@mercury.chem.nwu.edu). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ====================== The Chicago Computational Chemistry Club Presents Peter J. Zielinski Illinois Institute of Technology A New Method for Designing Ligands Thursday, September 8, 7:30 p.m. Room No. 1358, Tech Building, Department of Physics, Northwestern University, 2145 Sheridan Road, Evanston IL 60208. Abstract: A method for designing ligands based upon the concept of simulated annealing is described. At a given temperature, ligand fragments are randomly selected and placed within a specified region, often replacing existing ligand fragments. For each new ligand fragment combination, bonded and nonbonded energies are compared to those of the previous combination. Acceptance or rejection of the new ligand fragment combination is decided using the Boltzman distribution. Thus, unfavorable fragment switches are sometimes accepted, sacrificing immediate energy gains in an attempt to find fragment combinations with energies approaching the global energy minimum. As temperature is lowered, unfavorable fragment switches become less likely and energetically favorable fragments become increasingly difficult to dislodge. The process is halted when the frequency of switches becomes small. Directions : General (from South) : Take Dempster (East) exit from I-94. Go north (left turn) on Chicago Avenue after you get into Evanston. After a mile or so, Chicago Aveneue will merge with Sheridan Road. Keep to the right lane. The NWU campus containing the Tech bldg is on the right hand side. General (from North) : Take Rt 41 south exit from I-94. Go east (left turn) on Lake avenue. Turn right (south) on Sheridan Road. Follow Sheridan going South till the Noyes street vicinity. The NWU campus containing the Tech bldg is on the left hand side. For more detailed directions to reach Northwestern University and parking information, please contact : Professor Mark Ratner : 708-491-5652 ; e-mail : ratner@mercury.chem.nwu.edu or his secretary : Doreen Kaplan 708-491-2983. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.08 Modelling Photochemical Reactivity 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 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From MOSES@cmchem.chem.cmu.edu Mon Jul 25 10:21:09 1994 Date: Mon, 25 Jul 1994 10:22:44 -0400 (EDT) From: "D.J.Moses, 412-279-6700, 412-279-2118 (Fax)" Subject: 94.09.21 INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: Sept. 21 - 23, 1994 Date: September 21-23, 1994 Location: National Environmental Supercomputing Center (NESC) Bay City, Michigan The NESC is pleased to offer "Introduction to Gaussian: Theory and Practice." This workshop will be presented in conjunction with Gaussian, Inc., on September 21-23, 1994 at the National Environmental Supercomputing Center of the EPA in Bay City, MI. The workshop is intended to offer an overview of the Gaussian package which could act as an introduction to electronic structure methods or as a review for researchers active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. Gaussian 92 is a user-friendly set of programs for performing ab initio and semi-empirical molecular orbital calculations. This workshop provides an introduction to the underlying theory along with practical pointers. All of the ab initio methods available in Gaussian 92/DFT 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 Dr. Douglas J. Fox Gaussian, Inc. Dr. Krish Namboodiri Martin Marietta/NESC Tentative Agenda Topics: Building Gaussian Input Decks Model Chemistries (basis sets, level of theory) SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Excited States via CI Singlets Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Performance of Model Chemistries 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. Workshop participants will be provided with a class computer account, of limited allocation, on the NESC Cray and a workstation 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." ---------------------------------------------------------------------------- APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance your research. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited and the potential applicants are encouraged to send the application material ASAP. There is no course fee for this workshop but participants are responsible for all travel, lodging and meals. Hotel and travel accommodation selections will be mailed to conference participants in due course. PLEASE RETURN YOUR APPLICATION MATERIALS TO: Dr. Krish Namboodiri Martin Marietta/NESC 135 Washington Ave. Bay City, MI 48708 - 5845 For more information, please contact Dr. Namboodiri at the NESC: Telephone:(517) 894-7600 Fax: (517)894-7676 Email: nke@spruce.nesc.epa.gov DEADLINES: Receipt of Registration Materials: August 15, 1994 ---------------------------------------------------------------------------- APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Nationality: Passport Number (for noncitizens): Are you a current NESC systems user? Machine and User Account Name: Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. ---------------------------------------------------------------------------- GAUSSIAN, INC. Carnegie Office Park Building 6 Pittsburgh, PA 15106 USA PHONE - 412-279-6700 FAX - 412-279-2118 E-MAIL - info@gaussian.com ---------------------------------------------------------------------------- This notice is sent without warranty of any kind, express or implied by Gaussian, Inc. or the EPA. Gaussian and Gaussian 92 are registered trademarks of Gaussian, Inc. **************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.29 2nd European Congress of Pharmaceutical Sciences 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 ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From news@rrzs3.rz.uni-regensburg.de Thu Jun 16 09:44:28 1994 Subject: 95.09.25 Electronic and Vibronic Transitions in Metal Complexes Date: 16 Jun 1994 13:42:39 GMT Regarding the following workshop please contact the organizers directly. Electronic and Vibronic Transitions in Metal Complexes - Theory and Optical Spectra - Second Workshop 25. Sept. to 28. Sept. 1994 Elmau Castle, Oberbayern Deadline: June 30, 1994 Organizers: H. Yersin Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg Tel. 0941 - 943 4464 Fax 0941 - 943 4488 J. Degen Institut fuer Theoretische Chemie Universitaet Duesseldorf D-40225 Duesseldorf Tel. 0211 - 311 3208 Fax 0211 - 311 3085 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.02 Molecular Modeling Conference 1994 Date: Oct. 2-4, 1994 Molecular Modeling Conference 1994 Fundamentals and Applications for the Pharmaceutical Industry 2-4 October 1994 Brunswick Hilton and Towers, East Brunswick, New Jersey Molecular Modeling Conference 1994 is organized by Advanstar Communications, the publishers of Pharmaceutical Technology, BioPharm, LC-GC, and Spectroscopy magazines. Conference Moderators: Alexander MacKerell, Assistant Professor, Department of Pharmaceutical Sciences, University of Maryland at Baltimore Alexander Tropsha, Assistant Professor, Director, Laboratory for Molecular Modeling, University of North Carolina at Chapel Hill Herschel J.R. Weintraub, Assistant Director, Medicinal Chemistry, R.W. Johnson Pharmaceutical Research Institute Sunday, 2 October 1994 Afternoon Session: Optional Introductory Workshop - Molecular Modeling Basics Instructors: Warren J. Hehre, Wavefunction, Inc., and University of California, Irvine Alexander Tropsha (Session Organizer), University of North Carolina, Chapel Hill Herschel J.R. Weintraub, R.W. Johnson Pharmaceutical Research Institute Monday, 3 October 1994 Plenary Lecture: Molecular Modeling - For Better, For Worse. For Richer, For Poorer. Peter Goodford, University of Oxford, UK On the Effect of Long-range Interactions on Protein Structure, Specificity, & Ligand Binding Free Energies Arnie Hagler, Biosym Technologies, Inc. Modeling Selectivity in Organic Reactions Warren J. Hehre, Wavefunction, Inc. and University of California, Irvine General Representation and Solution of the QSAR Problem Based Upon Tensor Analysis A. J. Hopfinger, University of Illinois at Chicago Rapid Prediction of Binding Energies Using Continuum Methods Barry Honig, Columbia University Pharmacophore Determination: The Critical Decision in Ligand-Based Design Richard D. Cramer, Tripos, Inc. Overview of 3D-Searching: A Powerful Technique for Computer-Assisted Molecular Design Robert S. Pearlman, University of Texas, Austin Tuesday, 4 October 1994 X-ray Crystallographic Analysis of Macromolecular Structures Wayne A. Hendrickson, Columbia University Free Energy Modeling Monte Pettitt, University of Houston Multidimensional Heteronuclear NMR of Proteins Angela M. Gronenborn, NIDDK, National Institutes of Health Models of G Protein-Linked Receptors: How Do We Get Them and What Can We Do With Them? Charles Hutchins, Abbott Laboratories Comparative Homology Modeling: What Is It Good For and How Well Does It Work? Jonathan Greer, Abbott Laboratories De Novo Predications of Quaternary Protein Structure: Applications to Coiled Coils Jeffrey Skolnick, Scripps Research Institute Computer Assisted Ligand Design I.D. Kuntz, University of California, San Francisco Retrospective and Prospective Successes of Molecular Modeling in the Pharmaceutical Industry Peter Gund, Molecular Simulations Inc. Registration Information To register or to receive a copy of the conference program brochure, please call the Molecular Modeling Conference Registrar at (800) 343-3423 or (503) 343-1200. Fees for Molecular Modeling Conference include all course materials, a copy of the conference proceedings, admission to the Technology Demonstration Room, the Optional Introductory Workshop, and refreshment breaks. Fees Early (postmarked by 19 August 1994): $545.00 Regular (postmarked after 19 August 1994): $645.00 On-Site: $695.00 For more information, contact: Molecular Modeling Conference 1994 859 Willamette Street Eugene, OR 97401-6806 Phone: (800) 343-3423 or (503) 343-1200 Fax: (503) 343-7024 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.04 Scientific Visualization using IBM Data Explorer Date: Oct. 4-5, 1994 http://www.tc.cornell.edu/Events ***************************************************************** Workshop #1: Scientific Visualization using IBM Data Explorer October 4-5, 1994 ***************************************************************** The goal of this workshop is to enable participants to design scientific visualization, animated or still, with emphasis on large 3D scalar and vector fields using IBM's Visualization Data Explorer software (DX). DX allows point-and-click program design and animation, providing an easily learned, flexible 3D graphics environment. DX is an X-client which runs on the IBM RISC System/6000, IBM POWER Visualization Server, IBM Scalable POWERparallel Systems, Silicon Graphics IRIS Indigo and IRIS Crimson, Hewlett-Packard 700 series, and SUN SPARCstations. 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 2.1. 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 Introduction to DX Creating a program Importing data Creating macros Building a Visual Program Advanced modules *********************************************************************** REGISTRATION *********************************************************************** Participants must have prior experience with the UNIX operating system. The workshops 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. Applicants are invited to attend either workshop or both. To Apply Due to restricted space, registration for this workshop is limited. PREFERENCE WILL BE GIVEN TO RESEARCHERS WHO ALREADY HAVE AN ALLOCATION FOR CORNELL THEORY CENTER RESOURCES. The completed application form, along with payment, must be received by August 31, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local participants 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. Applicants should receive notification by September 7, 1994. REGISTRATION FORM Payment scale, per workshop, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $300 Please check the following: ____ I will attend workshop #1 Scientific Visualization using IBM Data Explorer October 4-5, 1994 payment _______________ ____ I will attend workshop #2 Molecular Graphics and Animation October 6-7, 1994 payment _______________ TOTAL _______________ (must be received by August 31, 1994!) Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes (if yes, who is the Principal Investigator?) (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) *Submission of social security numbers is voluntary and will not affect eligibility for access to the Center's facilities. However, they are an integral part of the National Science Foundation's information system and assist in managing the Supercomputer Centers program. SSN solicited under NSF Act of 1950, as amended. 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: __ Please 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 August 31, 1994. Send to: Jeanne Butler Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu Accommodations Blocks of rooms will be held at the hotel 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 $65 per night Release date: September 12, 1994 Other nearby hotels, blocks are NOT reserved at these: Statler Hotel Cornell University Campus 607/257-2500 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 All trade names referenced are trademarks or registered trademarks of their respective companies. ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.06 Molecular Graphics and Animation Workshop Date: Oct. 6-7, 1994 http://www.tc.cornell.edu/Events ***************************************************************** Workshop #2: Molecular Graphics and Animation Workshop October 6-7, 1994 ***************************************************************** This event covers 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. 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 (2.1) and have the opportunity to create an animated video or MPEG movie if time permits. The use of the commercial package RenderMan in conjunction with DX will also be discussed. Additional advanced topics including virtual reality, 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. *********************************************************************** REGISTRATION *********************************************************************** Participants must have prior experience with the UNIX operating system. The workshops 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. Applicants are invited to attend either workshop or both. To Apply Due to restricted space, registration for this workshop is limited. PREFERENCE WILL BE GIVEN TO RESEARCHERS WHO ALREADY HAVE AN ALLOCATION FOR CORNELL THEORY CENTER RESOURCES. The completed application form, along with payment, must be received by August 31, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local participants 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. Applicants should receive notification by September 7, 1994. REGISTRATION FORM Payment scale, per workshop, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $300 Please check the following: ____ I will attend workshop #1 Scientific Visualization using IBM Data Explorer October 4-5, 1994 payment _______________ ____ I will attend workshop #2 Molecular Graphics and Animation October 6-7, 1994 payment _______________ TOTAL _______________ (must be received by August 31, 1994!) Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes (if yes, who is the Principal Investigator?) (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) *Submission of social security numbers is voluntary and will not affect eligibility for access to the Center's facilities. However, they are an integral part of the National Science Foundation's information system and assist in managing the Supercomputer Centers program. SSN solicited under NSF Act of 1950, as amended. 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: __ Please 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 August 31, 1994. Send to: Jeanne Butler Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu Accommodations Blocks of rooms will be held at the hotel 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 $65 per night Release date: September 12, 1994 Other nearby hotels, blocks are NOT reserved at these: Statler Hotel Cornell University Campus 607/257-2500 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 All trade names referenced are trademarks or registered trademarks of their respective companies. ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV ***************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.06 High Performance Simulation in Combustion and Environment Date: Oct. 6-7, 1994 Combustion, Environment, and Heating Technology -- The Role of High Performance Simulation Ohio Supercomputer Center Columbus, Ohio - A meeting sponsored by the IEEE Computer Society (Scientific Supercomputing Subcommittee) and the Society of Industrial and Applied Mathematics (SIAM) Activity Group on Supercomputing. CALL FOR PAPERS In light of the emerging advances in combustion technology and its benefit to United States industry and science, the Program for Computational Reactive Mechanics (PCRM) at the Ohio Supercomputer Center has organized this meeting in Columbus, Ohio, on October 6- 7, 1994. Nationally recognized participants from academia, industry, and national laboratories will report on the state of the art in combustion technology, heating equipment technology, environmental impact of combustion, and advances in high performance computing. The participants will share ideas and explore the role of high performance simulation to advance the technology for combustion, environment, and heating. +++ A Preliminary Program +++ Topics for the meeting include but not limited to: -- High Performance Computing -- Computing Reactive Flows on High Performance Computers -- Computing Combustion Kinetics on High Performance Computers -- Computing Energy Transport on High Performance Computers -- High Performance Simulations for Heating Equipments (Furnaces) -- New Combustion Technologies -- Two sessions for contributed presentations in oral and poster format. +++ A partial list of invited speakers: 1. Dr. Martha A. Krebs, Director, Office of Energy Research 2. C. W. Garret, DOE Fossil Energy 3. Don Hardesty, Sandia Combustion Lab 4. L.A. Ruth, Pittsburgh Energy Technology Center 5. Tom O' Brien, Morgantown Energy Technology Center 6. P. J. Smith, U of Utah 7. R.H Essenhigh, The Ohio State University 8. C.W. Westbrook, Lawrence Livermore National Lab 9. Bernie Alder, Lawrence Livermore National Lab 10. Dr. W.A. Fiveland, Babcock & Wilcox 11. Software Vendors for Reactive Mechanics (Exhibition) Selected papers will be considered for publication in The Journal of Supercomputing. Abstracts and highlights of presentations will be available, in both hardcopy and electronic versions, to attendees and the combustion community. The Ohio Supercomputer Center will archive the proceedings on its information server for easy electronic retrieval from around the globe. Announcements of this meeting and its results will be posted to appropriate news groups and organizations. +++ Who should attend and participate: Combustion scientists and engineers, computational and computer scientists, environmentalists, managers and R&D personnel in the industry and government, and faculty, researchers, and students from academia who are interested in high performance simulations of reactive processes. +++ Background Industrial productivity and product quality of our nation rely upon available clean energy. Combustion provides 91 percent of the useful energy and we use 75 percent of the energy for heating operations in industry. Pollutants from combustion are responsible for a major portion of environmentally deleterious atmospheric compounds in the form of NOx, SOx, COx, soot, and other incombustible metallic and non-metallic compounds. U.S. industries need to place a high priority on energy use efficiency, productivity, and product quality. Incorporating new designs and technologies, or commercial scale retrofits requires detailed and comprehensive performance analyses of new technologies. High performance computing simulations with mega- and teraflops computing will be useful in evaluating the impact of new designs of combustion and heating equipment on productivity and the environment. Successful computer modeling on smaller computing architectures has paved the way for these applications to progress to supercomputing environments. High performance computing will afford detailed and comprehensive analyses for industry to make the decisions for new technologies. +++ How to Contribute: Contributed presentations in poster format are invited in areas consistent with the conference theme. A 1-page abstract typed single-spaced on 8-1/2" x 11" bond paper must be submitted, including title of presentation, author(s) names and affiliations, postal and e-mail addresses, telephone and fax numbers. In a poster format, presentation materials are displayed using 8-1/2" x 11" sheets mounted on a standard poster board (22" x 28"). Poster boards will be available at the conference. +++ Electronic Mail Response and Submission: If you prefer, you may respond to this call for papers and/or submit your one-page abstract by electronic mail to "pcrm@ccl.net". An ASCII version of the reply card is included in this message, available by anonymous ftp from "ftp.ccl.net" in the directory "/pub/pcrm", or through the PCRM Mosaic Server (URL: http://www.ccl.net/pcrm.html). You may submit abstracts in hard copy if you wish. Mail it to: PCRM Attention Cheryl Johnson, Conference Coordinator Ohio Supercomputer Center 1224 Kinnear Road Columbus, OH 43212-1163. You may also fax your submission to (614) 292-7168, attention Cheryl Johnson, Conference Coordinator. +++ TIMELINE: July 31, 1994: Deadline for Abstract submission August 1, 1994: Conference Registration Materials available August 31, 1994: Abstract Selection Completed September 23, 1994: Early Registration Deadline October 6-7, 1994: Conference in Columbus, Ohio, on the campus of The Ohio State University For up-to-date information for all of PCRM's upcoming conference information, point your Mosaic client to: http://www.ccl.net/pcrm.html. To call for information: Dr. Moti Mittal, 614-292-9248 ######################################################## RESPONSE FORM ######################################################## ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Combustion, Environment, and Heating Technology -- The Role of High Performance Simulation October 6-7, 1994 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _____ I am interested in giving a contributed presentation. Enclosed is a one-page abstract. The enclosed abstract relates to this topic: ______________________________ _____ I am interested in attending the conference. Please send registration materials when available. Last Name:____________________________________________ First Name/Middle Initial:____________________________ Title:________________________________________________ Organization:_________________________________________ Department:___________________________________________ Address:______________________________________________ City:_________________________________________________ State:________________________________________________ Zip:_______________________ Telephone:_________________ Fax:_______________________ e-mail:_______________________________________________ ######################################################## return to: pcrm@ccl.net Cheryl Johnson, Conference Coordinator 614-292-9248 614-292-7168 - fax cjohnson@ccl.net [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From evi@TC.Cornell.EDU Mon Jul 18 12:39:45 1994 From: Evi Goldfield Subject: 94.10.24 Computational Molecular Dynamics Date: Wed, 03 Aug 94 10:11:22 -0400 Date: Oct. 24 - 26, 1994 International Symposium on Computational Molecular Dynamics sponsored by University of Minnesota Supercomputer Institute Computers in Chemistry Division, American Chemical Society Division of Computational Physics, American Physical Society Physical Chemistry Division, American Chemical Society October 24-26, 1994 University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, Minnesota Symposium organizers: Jan Almloef (University of Minnesota), Evelyn Goldfield (Cornell Theory Center), M. Katharine Holloway (Merck Research Laboratories), William Jorgensen (Yale University), Peter Rossky (University of Texas at Austin), George Schatz (Northwestern University), and Donald Truhlar (University of Minnesota) The University of Minnesota Supercomputer Institute is hosting an international symposium on Computational Molecular Dynamics, Monday- through-Wednesday, October 24-26, 1994 (with a reception on the 23rd), at the Hubert H. Humphrey Center located on the University of Minnesota campus in Minneapolis. The coverage of the symposium will include all aspects of the dynamics of molecular systems and the use of molecular dynamics simulations-quantum and classical, few-body and many-body, physics and chemistry. The current list of invited speakers include: Bruce Berne, Chemistry Department, Columbia University, "Multiple Time Scale Methods in Classical and Quantum Molecular Dynamics" Emily A. Carter, Chemistry & Biochemistry Department, University of California-Los Angeles, "Algorithmic Advances in Ab Initio Molecular Dynamics via Molecular Wavefunctions" James Chelikowsky, Chemical Engineering & Materials Science, University of Minnesota, "Quantum Simulations of Clusters Using the Finite-Difference-Pseudopotential Method" Paulette Clancy, Department of Chemical Engineering, Cornell University, "Harnessing the Power of Molecular Simulation for the Study of Crystal Growth" Jean Durup, Laboratoire de Physique Quantique, Universit Paul Sabatier, Toulouse, FRANCE, "Molecular Dynamics Computation of Free Energy Variations in the Dissociation of a Protein-Protein Complex in Solution" Michael Gillan, Department of Physics, University of Keele, UNITED KINGDOM, "Massively Parallel Molecular Dynamics" Trygve Helgaker, Department of Chemistry, University of Oslo, NORWAY, "The Direct Integration of Ab Initio Potential Energy Surfaces-Is It a Practical Proposition?" Jan Hermans, Department of Biochemistry and Biophysics, University of North Carolina-Chapel Hill, and North Carolina Supercomputing Center, "Simulations of Peptide Structure: Doing Experiments with Theory" Michael L. Klein, Chemistry Department, University of Pennsylvania, "Dynamical Studies of Expanded Metal Compounds" Ronnie Kosloff, The Hebrew University, ISRAEL, "Propagation Methods for Quantum Time Dependent Molecular Dynamics" Uzi Landman, School of Physics, Georgia Tech, "Classical and Quantum MD Simulations of Interfacial Phenomena, Collisions, and Clusters" Claude Leforestier, Laboratoire de Chimie Thorique, Universit de Paris Sud, FRANCE, "L2 Method Approach to Rate Constant Calculations. Applications to the H + O2 HO + O Combustion Reaction" Peter Lomdahl, Los Alamos National Laboratory, "Multi-Million Particle Molecular Dynamics on the CM-5" Paul Madden, Physical Chemistry Laboratory, UNITED KINGDOM, "Molecular Dynamics Simulation of 'Covalent' 'Ionic' Systems: Structure and Dynamics in Strong Liquids" Craig Martens, Department of Chemistry, University of California- Irvine, "Simulation and Theory of Ultrafast Dynamics in Clusters and Condensed Phases" Ken Merz, Department of Chemistry, Penn State University, "Computer Simulation of Reactive Processes Using Coupled Quantum Mechanical/Molecular Mechanical Methods" Daniel Neuhauser, Department of Chemistry, University of California- Los Angeles, "Exact Calculations for Four Atom Rearrangement Reactions" Michele Parrinello, Max-Planck-Institut fuer Festkoerperforschung, GERMANY, "Ab Initio Molecular Dynamics Simulation of Water and Aqua Solutions" David Pearlman, Vertex Pharmaceuticals, "How Can Free Energy Simulations Be Made More Reliable?" Montgomery Pettitt, Department of Chemistry, University of Houston, "Molecular Dynamics of Myoglobin in Solution" Tamar Schlick, New York University and Howard Hughes Medical Institute, "New Algorithmic Approaches for Molecular Dynamics" Terry Stouch, Bristol Meyers Squibb, "Molecular Dynamics Simulations of Biomembranes: Membrane Protein Dynamics and Drug Permeation" Julian Tirado-Rives, Department of Chemistry, Yale University, "MD Simulations of Protein Dynamics and Unfolding in Solution" Steve Walch, NASA Ames Research Center, "Computed Potential Energy Surfaces and Minimum Energy Paths for Chemical Reactions" John Zhang, Department of Chemistry, New York University, "Time- Dependent Quantum Dynamics Studies for Chemical Reactions" In addition to the invited talks, there will also be poster papers to contribute to what we anticipate will be a fruitful exchange of information among a broader group of computational chemists and physicists than one usually encounters at a single meeting. Contributed poster papers are invited and strongly encouraged. Confirmed poster contributors at this date include Jan Almloef, H. Ted Davis (University of Minnesota), David Ferguson (University of Minnesota), Evelyn Goldfield, J. Woods Halley (University of Minnesota), Lester Harris (Abbott Northwestern Hospital), Peter Rossky, George Schatz, and Donald Truhlar. Persons who wish to present a poster should send a one-page abstract by August 15, 1994. Late posters will be accepted on a "space available basis". The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the cosponsoring divisions of the American Physical Society and American Chemical Society, listed at the top. To receive more information regarding the meeting, including a list of lecture titles, contact the Symposium Administrator: Michael J. Olesen Supercomputer Institute University of Minnesota 1200 Washington Avenue South Minneapolis, MN 55415 phone: (612) 624-1356 fax: (612) 624-8861 electronic mail: olesen@msi.umn.edu PREREGISTRATION IS REQUIRED REGISTRATION FORM International Symposium on Computational Molecular Dynamics sponsored by the University of Minnesota Supercomputer Institute in cooperation with the Division of Computational Physics, American Physical Society; the Computers in Chemistry Division, American Chemical Society; and the Physical Chemistry Division, American Chemical Society October 24-26, 1994 to be held at the Hubert H. Humphrey Center Minneapolis, Minnesota The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the cosponsoring divisions of the American Physical Society and American Chemical Society, listed at the top. Please register the following person for the workshop: Prof. | | Dr. | | Mr. | | Ms. | | First and Last Name: department: college/university/company: street address: city, state, zip / country: Telephone number: Fax number: Electronic mail address: | | I wish to present a poster paper | | Enclosed is the abstract for the poster paper | | will submit the abstract by the August 15, 1994 deadline | | I do not wish to present a poster paper Return completed form and registration fee to: Michael Olesen Symposium Administrator Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN 55415 Tel: (612) 624-1356 Fax: (612) 624-8861 E-mail: olesen@msi.umn.edu The registration fee includes a reception on Sunday night October 23, a banquet on Monday night at the Whitney Hotel, and group lunches on Monday, October 24, Tuesday, October 25, and Wednesday October 26 at the Hubert H. Humphrey Institute. If, after you register, you discover you cannot attend, please cancel your registration so that we can make the space available to another participant. SPACE IS LIMITED. PREREGISTRATION IS REQUIRED. Please e-mail me the e-mail versions of our meeting announcment and registration form. Don - -- Michael J. Olesen Research Programs Administrator University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN 55415 office: (612) 624-1356 fax: (612) 624-8861 email: olesen@msi.umn.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jeanne@TC.Cornell.EDU Mon Jul 18 12:39:45 1994 From: "Jeanne C. Butler" Subject: 94.10.25 COMPUTATION IN BIOPHYSICAL CHEMISTRY Date: Wed Jul 13 16:00:41 1994 Date: Oct. 25 - 26, 1994 X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X X-X X-X X-X X-X X-X CORNELL THEORY CENTER SYPMOSIUM X-X X-X COMPUTATION IN BIOPHYSICAL CHEMISTRY X-X X-X OCTOBER 25 - 26, 1994 X-X X-X X-X X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X ABSTRACT: The Cornell Theory Center announces the second in its series of symposia featuring research related to its Parallel Processing Resource for Biomedical Scientists. The Computation in Biophysical Chemistry Symposium will feature an international roster of speakers, and include a poster session and video theatre. WHO WE ARE: The Cornell Theory Center is a national high performance computing and communications resource, as well as an interdisciplinary research center located at Cornell University in Ithaca, NY. The National Institutes of Health awarded funding to the Cornell Theory Center in 1992 to create a resource that applies expertise in parallel computation and algorithm development to biomedical applications. CONFIRMED SPEAKERS INCLUDE: Dr. Jeffrey Skolnick, The Scripps Research Institute Dr. Joel Sussman, Weizmann Institute of Science, Israel & Brookhaven National Laboratory Dr. Guy Montelione, Rutgers University Dr. Harel Weinstein, Mt. Sinai School of Medicine Dr. Harold Scheraga, Cornell University Dr. Arnold Hagler, BioSym Technologies, Inc. Dr. Michael Teter, Corning, Inc. Dr. Ron Elber, University of Illinois at Chicago, and The Hebrew University, Israel Dr. Zhijun Wu, Argonne National Laboratory Dr. Zhijun Wu Argonne National Laboratory Continuation-Based Global Optimization for Molecular Conformation and Protein Folding Dr. Arnold Hagler BioSym Technologies On the Effect of Long-Range Interactions on Protein Structure, Specificity, and Ligand Binding Free Energies Dr. Harold Scheraga Cornell University Theoretical Aspects of Protein Folding Dr. Michael Teter Corning, Inc. Topic to Be Announced Dr. Jacob Pacansky IBM Corporation Topic to Be Announced Dr. Ron Elber U. of Illinois at Chicago & Hebrew U., Israel Reaction Path Studies of Biological Molecules Dr. Gaetano Montelione Rutgers University Applications of Computational Techniques for Protein Structure Analysis by NMR Spectroscopy & Homology Modeling Dr. Jefrrey Skolnick Scripps Research Institute A Hierarchical Approach to the Prediction of Protein Structure and Dynamics Dr. Joel Sussman Weizmann Institute of Science & Brookhaven National Lab 3D Structure/Function Studies of Acetylcholinesterase POSTER SESSION/VIDEO THEATRE: To apply for a poster session and/or video theatre presentation, please send abstract of research to Linda Callahan at cal@tc.cornell.edu by September 23, 1994. HOTEL ACCOMMODATIONS Blocks of rooms have been reserved at the following hotels: Collegetown Motor Lodge 312 College Avenue Ithaca, NY 14850-4624 phone: 607-273-3542 email: reservations@c-town.com rates: $56 - 69 per night Sheraton Inn One Sheraton Drive Triphammer Road and Route 13 Ithaca, NY 14850 phone: 607-257-2000 rate: $65 - 73 per night REGISTRATION: For registration information, send e-mail to donna@tc.cornell.edu or return the form below: Detach here ------------------------------------------------------------------------------- COMPUTATION IN BIOPHYSICAL CHEMISTRY SYMPOSIUM Name: Title: Organization: Address: City/State/Zip/Country: Phone/Fax: Email: Please check here if you plan to stay for lunch on the 25th _____. Return completed form to: (deadline October 14, 1994) Donna Smith, Conference Coordinator 422 Theory Center Cornell University Ithaca, NY 14853 607-254-8686; 607-254-8888 (fax) donna@tc.cornell.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mealli@cacao.issecc.fi.cnr.it Fri Jul 15 10:08:13 1994 From: Subject: 94.10.25 MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Date: Wed Jul 13 16:00:41 1994 Date: Oct. 25 - 30, 1994 INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Experimental and Theoretical Aspects Florence, October 25-30, 1994 Societa' Chimica Italiana and Consiglio Nazionale delle Ricerche The list of topical lectures, which constitute the body of the Scientific Program, is now practically ready. The invited speakers, alternating from the experimental and theoretical areas, will give the hints for developing common viewpoints about the Reaction Mechanisms involving Transition Metals. There will be opportunities for discussion and poster presentantion and the expected symbiosis between experimentalists and theoreticians will hopefully become real also thanks to the contribution of all of the participants. To encourage late participants to register, the DEADLINE for abstract submission has been postponed and new contributions arriving at Florence WITHIN the MONTH of AUGUST will be considered. The forms for Registration and Hotel booking are conveniently reproduced at the end of the present document. SPEAKERS and TOPICAL LECTURES ________________________________________________________ Albright Thomas A. (University of Houston, USA) "Reactions of Coordinated Acetylenes" Balavoine Gilbert (CNRS Tolouse, France) "Formation and Reactivity of Peroxidic Species Catalyzed by Transition Metal Complexes: Chemical and Biological Aspects" Brookhart Maurice S. (University of North Carolina, USA) "Catalytic Transformations Using Cationic Pd(II) Alkyl Complexes" Calderazzo Fausto (University of Pisa, Italy) "Transition Metal-Carbon Bonds: an Essential Metal-Ligand System for the Study of Elementary Processes. Some New Examples" Calhorda Maria Jose (Instituto de Tecnologia Quimica e Biologica, Portugal) "Some Reactions on Transition Metals and Metal Oxides Surfaces" Carmona Ernesto (University of Sevilla, Spain) "Synthetic and Mechanistic Studies on C-H Activation Reactions by Rh and Ir Complexes of Polydentate Ligands" Caulton Kenneth (Indiana University, USA) "Classical and Non-Classical Hydrides: Experiments in Search of General Principles" Chisholm Malcom H. (Indiana University, USA) "Factors Influencing the Cleavage of C-X Multiple Bonds in Their Reactions with M-M Triple Bonds" Chiusoli Paolo (University of Parma, Italy) "Steering Transition Metal-catalyzed Reactions by Means of Chelating or Metallocycle-forming Substrates" Dedieu Alain (University of Strasbourg, France) "Oxygenation Reactions Involving Pd(II) Complexes. Theoretical Investigations" Dixneuf Pierre (University of Rennes, France) "Activation of Terminal Alkynes by Ruthenium Complexes. Selective Formation and Uses of Vinylidene and Cumelenylidene Intermediates" Eisenstein Odile (CNRS, University of Paris-Sud, France) "Classical and Nonclassical Hydrides: Theory in Search of General Principles" Erker Gerhard (University of Muenster, Germany) "Carbon-Carbon Coupling Reactions Involving Group 4 Metallocene Acetylide Complexes" Fantucci Piercarlo (University of Milano, Italy) "Ab initio Studies of Reactions Involving Dioxygen Coordinated to Transition Metal Centers" Floriani Carlo (University of Lausanne, Switzerland) "Artificial Porphyrins via Metal-mediated Transformations of Porphyrinogen Skeleton" Gray Harry B. (California Institute of Technology, USA) "Generation and Reactivity of Ferryl Hemes" Graziani Mauro (University of Trieste, Italy) "Chemoselective Hydrogen Transfer Reductions Catalyzed by Transition Metals" Hall Michael B. (Texas A&M University, USA) "Theoretical Studies of Carbon-Hydrogen Activation" Herrmann Wolfgang A. (University of Muenchen, Germany) "Organic Metal Oxides in Catalysis" Hoffmann Roald (Cornell University, USA) "Similarities and Differences in Bonding and Reactivity between Discrete Organometallic Molecules and Metal Surfaces" Hofmann Peter (University of Muenchen, Germany) "Selective Bond Activation Chemistry and Catalysis: Synthetic, Mechanistic and Theoretical Studies" Lippert Bernhard (University of Dortmund, Germany) "Metal-Nucleobase Chemistry: Structural, Bonding and Reactivity Aspects" Luchinat Claudio (University of Bologna, Italy) "Metalloproteins in Selected Redox Reactions" Mansuy Daniel (Rene Descartes University, France) "The Surprising Diversion of the Reactions Catalyzed by Cytochromes P450 and their Synthetic Analogs" Marzilli Luigi (Emory University, USA) "Organocobalt Chemistry Relevant to B12 Coenzymes and Enzymes" Mingos Mike M. (Imperial College of Science, UK) "Contribution of Theory to Organometallic Reactions and Reaction Intermediates" Morokuma Keiji (Emory University, USA) Potential Energy Surfaces of Reactions of Various Second and Third Row Transition Metal Complexes" O'Halloran Thomas (Northwestern University, USA) "Structural and Reactivity of Five-coordinate Terminal-oxo Complexes of d1, d2, and d3 Group VII Transition Metals" Orpen Guy A. (University of Bristol, UK) "Structural Systematics and Design of Metal-Phosphine Complexes" Poli Rinaldo (University of Maryland, USA) "Effects of Electron Pairing in Organometallic Reactions" Roper Warren (University of Auckland, New Zealand) "Synthesis, Structure and Reactions of Compounds with Bonds between the Transition Metals Ruthenium or Osmium and the Main Group Boron, Silicon or Tin" Sanchez Delgado Roberto (IVIC, Venezuela) "Organometallic Models of the HDS Reaction. Experimental and Theoretical Studies on the Activation and Reactivity of Thiophenes on Metal Complexes" Sgamellotti Antonio (University of Perugia, Italy) "Ab-Initio Investigations on the Activation of Small Molecules on Transition Metal Centers" Shilov Alex (Academy of Sciences, Russia) "Activation of Methane by Transition Metal Complexes in Chemical and Biological Systems". Tatsumi Kazuyuki (Osaka University, Japan) "Activation of C-S Bonds by Electron Deficient Transition Metals" Thieren Michael (PennState University, USA) "Highly Conjugated, Acetylenyl-Bridged Porphyrins: New Models for Light-Harvesting Antenna Systems and the Study of Ultrafast Electron Transfer Reactions" Vrieze Kees (University of Amsterdam, The Netherlands) "Recent Advances in C-C Coupling Reactions Mediated by Pd-Alkyl and Pd-Acyl Complexes" Xavier Antonio (Instituto de Tecnologia Quimica e Biologica, Portugal) "Mechanism for Cooperativity in Heme Proteins" ______________________________________________________________________ CONFERENCE ORGANIZATION The conference is organized by the Societa' Chimica Italiana and supported by the Consiglio Nazionale delle Ricerche (C.N.R.) The chairmen Dr. Claudio BIANCHNI and Dr. Carlo MEALLI of the Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (CNR) 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, Zuerich Luis Oro, Zaragoza Oriano Salvetti, Pisa Giovanni Natile, Bari Gian Luigi Casalone, Milano A local Organizing Commettee is formed by: Alberto Vacca, Andrea Scozzafava, Mario Piccioli and Maurizio Peruzzini (Scientific Secretary). LOCATION and TIMING The Symposium will be held in the Palaffari of Florence located in front of the main Train Station (Piazza Adua). Arrival and Registration of the Participants is scheduled on Tuesday, Oct. 25th at the Hotel Anglo- Americano in the downtown of Florence (Via Garibaldi 9, tel. 39-55- 282114). A welcome party is organized at the same location. The scientific sessions will be held Wednesday (26th) through Sunday (30th, included). A free friday afternoon with an optional guided tour to the Uffizzi Gallery is programmed. A conference banquet is also programmed. A detailed timetable will be sent to all of the registered participants within the month of September. ============================================================================ For further information inquire with Dr. Mealli or Dr. Peruzzini e-mail addresses : mealli@cacao.issecc.fi.cnr.it peruz@cacao.issecc.fi.cnr.it fax 0039-55-2478366 tel 0039-55-2346653 ============================================================================ REGISTRATION FORM INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects To Societa' Chimica Italiana;Viale Liegi 48c 00198 ROME, ITALY; FAX: 0039-6-8548734 e-mail: sochimit@itcaspur.caspur.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. I intend to submit a poster. Yes ____ No ____ Abstracts, to arrive no later than August 31st 1994, should be sent directly to the Secretary of the Symposium Dr. Maurizio Peruzzini, ISSECC-CNR,Via J. Nardi 39-50132 Florence, Italy A Fee of $300 is required to all participants and it can be transferred to Bank Account Number 171156 Societa' Chimica Italiana - Convegni Banca d'America e d'Italia - Agenzia D, CAB: 03203-7, ABI 3104-7 Piazza Cuba 2, 00198 ROMA, ITALY Credit Card Payment (VISA, MASTERCARD, EUROCARD, CARTASI) Please charge ITL to: CARD N ; expiry date: Card Member Name: Member Signature: =========================================================================== Hotel Reservation Form INTERNATIONAL SYMPOSIUM on MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects Florence, October 25/30 1994 To: C.T.U. VIAGGI TRAVEL AGENCY Via SANGALLO 9/r 50129 FIRENZE (ITALY) PHONE: (0039-55)-283733 / 217019 / 216800 FAX: (0039-55)-210915 - TELEX: 570048 CTU I I wish to reserve one single/double room. Hotel Category required __________________________ Arrival date _______________ Departure date _________________ Indicative Hotel rates per room per night including breakfast: 4 star Hotel: single room ITL 130,000/160,000 double room ITL 190,000/250,000 3 star Hotel: single room ITL 110,000/130,000 double room ITL 150,000/180,000 2 star Hotel: single room ITL 90,000/110,000 double room ITL 130,000/145,000 1 star Hotel single room ITL 85,000 double room ITL 115,000 Current Exchange rate: 1$=1600 Italian Liras Booking fee: ITL 15,000 per person Down payment to enclose by cheque or money order equivalent to ITL 250,000 + 15,000 (4 star Hotels) or ITL 150,000 + 15,000 (other categories). CONDITIONS OF BOOKING The Hotel booking form should be sent to CTU-VIAGGI with downpayment. The travel agency will make reservation and send to each partecipant confirmation and voucher showing Hotel name/address before october 5th. The balance shown on the voucher will be settled directly to Hotel on arrival. CANCELLATION FEES For cancellations received between July 31st and October 1st, a cancellation fee of ITL 50,000 per person + 15,000 per person will be charged. For cancellation received after October 1st no refund will be made. I have read and I agree with above general conditions of booking. Signature ____________________________ Date ______________________ Personal Data (please print): FAMILY NAME ___________________________________ FIRST NAME ____________________________________ ADDRESS ____________________ STATE ________________________ COUNTRY _________________________ PHONE __________________________ FAX ______________________ E-Mail __________________________ Dr. Carlo Mealli ISSECC, CNR Via J.NARDI 39, 50132 Firenze, ITALY e-mail: mealli@cacao.issecc.fi.cnr.it Tel. 0039-55-2346653 (243990) - Fax 2478366 - Home 4492709 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.17 Scientific Visualization with AVS Date: Oct. 25 - 30, 1994 Scientific Visualization Training for Professionals in Research and Industry ********************************************************************** Visualizing Your Data with AVS.....................October 17-18, 1994 Writing AVS Modules................................October 19-20, 1994 Visualizing Chemistry Using AVS.......................October 21, 1994 ********************************************************************** Visualizing Your Data with AVS October 17-18, 1994 The course is an introduction to visualization and the Application Visualization System (AVS). As such, no prior experience with either will be expected. However, basic experience with UNIX(TM) and X Windows(TM) will be necessary. The course goal is to teach researchers how to visualize their own data using AVS. Attendees are welcome to bring their own data sets to the course so that they can leave with an AVS visualization of their own work. Bringing your own data is recommended, but not required, as there will be example datasets to work with. Guidelines for bringing your data will be provided to registered attendees. The course will include laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Writing AVS Modules October 19-20, 1994 This course is an intermediate/advanced level course that provides all the knowledge necessary to create your own customized AVS modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. Students should also have a working knowledge of either C or FORTRAN, although C is preferred. Basic experience with UNIX(TM) and X Windows(TM) is necessary. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Visualizing Chemistry Using AVS October 21, 1994 This course focuses on the application of AVS to computational chemistry research. The course goal is to teach researchers how to generate input deck for, display and analyze data from computational chemistry programs such as Gaussian, MOPAC and DMol, using available AVS modules such as Chemistry Viewer, and NCSC Chemistry Modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************** REGISTRATION For further registration information or registration confirmation, contact the Training Registrar through e-mail to registrar@mcnc.org or by calling 919-248-1133. Please fill out a separate form for each attendee. Registration is first-come-first-served based upon receipt of payment and this completed form. Attendance will be limited to 15 due to the number of machines available in the training lab (one per student). Cancellations must be made at least two weeks prior to course starting date to receive a refund. Lunch and refreshments will be provided. *************************************************************************** REGISTRATION FORM ATTENDEE INFORMATION NAME: ORGANIZATION: STREET: CITY: STATE: ZIP: TELEPHONE: FAX: EMAIL: DIETARY REQUIREMENTS: I would like to attend the followin courses (please circle or underscore applicable prices based on company type listed below): A B C D Visualizing Your Data w/AVS October 17-18, 1994 $500 $600 $600 $700 Writing AVS Modules October 19-20, 1994 $500 $600 $600 $700 Visualizing Chemistry Using AVS October 21, 1994 $250 $300 $300 $350 Type of company: A= MCNC Partner* and Government or Nonprofit Organization B= MCNC Partner* and For-Profit Company C= Nonpartner and Government or Nonprofit Organization D= Nonpartner and For-Profit Company * Attendees employed and enrolled by a company having a partnership affiliation agreement with MCNC. This includes sponsors of the IAC, Supercomputing Collaborative Research Partnerships, and MCNC affiliated companies. PAYMENT METHOD: _____ Check or Money Order (make payable to MCNC) _____ Purchase Order (Please attach) MAIL COMPLETED FORM TO: MCNC - AVS Course Registration Attn: Training Registrar P.O. Box 12889 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 OR FAX THE COMPLETED FORM TO THE Training Registrar at 919-248-1101 ************************************************************************ HOTEL INFORMATION Students are responsible for making their own hotel reservations. Recommended area hotels are listed below. For additional information or assistance, contact the course registrar at 919-248-1133 . All of the following hotels provide complimentary shuttle service to and from the RDU airport and to and from MCNC. In addition each hotel has dining facilities. A.Best Western/Crown Park 919-941-6066 4620 Miami Blvd. Exit 281 off I-40 Corporate Rate: $81.00-89.00/night Government Rate: $70.00 Facilities: Outdoor pool, sauna, whirlpool, health club B.Guest Quarters 919-361-4660 2515 Meridian Parkway- off Hwy 55 Corporate Rate: $92.00/night Facilities: Indoor/Outdoor pool, whirlpool, sauna, health club, lake with paddleboats C.Holiday Inn 919-941-6000 4810 New Page Road Exit 280 off I-40 Corporate Rate: $72.00-$89.00/night Facilities: Outdoor pool, indoor jacuzzi, sauna, health club D.Residence Inn 919-361-1266 NC 54 & 55 at I-40 (Off of NC55) Corporate Rate: $65.00/night Facilities: Outdoor pool, tennis E.Sheraton Imperial Hotel 919-941-5050 Page Road Exit 280 off I-40 Corporate Rate: $88.00/night Facilities: Arrangement with Imperial Athletic Club next to hotel. Hotel Guests $8/per day **************************************************************** MCNC's North Carolina Supercomputing Center is located at 3021 Cornwallis Road, Research Triangle Park, NC. DIRECTIONS: >From the RDU airport and all points east or west: Take I-40 to the Durham Freeway (exit #279B, also marked NC 147 North and Downtown Durham). Go North on the Durham Freeway and exit at Cornwallis Road. Go through the first traffic light (Past the entrances to Burroughs Wellcome Co.) to the next driveway on the right, which is for MCNC, 3021 Cornwallis Road. *************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.30 NMR as a Structural Tool for Macromolecules 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 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From smb@smb.chem.niu.edu Thu Jun 23 11:13:46 1994 Date: Thu, 23 Jun 94 09:26:57 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Subject: 94.11.07 Electronic Computational Chemistry Conference Announcement Date: Nov. 7-18, 1994 Hello all, We would like to announce the first ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC) The conference will be held November 7-18, 1994, entirely online, making use of the world-wide web (WWW) for transmitting and viewing the papers and a discussion list for communicating questions and comments about the papers. Some Dates of interest: September 20, 1994 - Abstracts of Papers due October 28, 1994 - Final papers due November 4, 1994 - Final day to register for the conference November 7, 1994 - Conference Begins November 18, 1994 - Conference Ends Everyone is encouraged to participate in some form, either as a presenter or just to view and comment on the proceedings. Those of you without full internet access will still be able to participate, as the papers will be available by anonymous ftp, along with WWW access. Complete information on the conference (including how to register, how to create and submit a paper, etc.) are available by three means: WWW-URL: http://hackberry.chem.niu.edu:70/0/ECCCinformation.html gopher: hackberry.chem.niu.edu port 70 anonymous ftp: hackberry.chem.niu.edu as /pub/ECCCinformation.txt We are pursuing the possibility of publishing the papers and discussions, but nothing has been confirmed at this time. Any comments, questions, or suggestions are welcome! Please send them to me at smb@smb.chem.niu.edu. Thanks, Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.09 Workshop on CAMD Software Validation Date: Nov. 9-10, 1994 Validation of Modeling Software 1. Background With the current high level of interest in molecular modeling, increasingly sophisticated software is being offered by over 200 commercial organizations in the US. and Europe. This software can be quite expensive and often requires advanced computer platforms for its successful use. Above all however, it is complicated. A typical modeling package may contain some ten program areas, each of which has numerous working levels and at each level there may be many commands, each of which offers many options to the user. Overall such a package may therefore have hundreds, or even thousands of commands and as a practical matter, users often restrict their activities to one or two specific program areas. They have less interest and little experience with the other available areas, but in the areas with which they work, they gain considerable experience and soon become experts in the particular subject. The accuracy, or validity of the results that can be developed by modeling programs is usually weighed by experts who use an informal process of external validation, i.e. comparing new result to results obtained in some other way. This may be merely use of an earlier version of the program or some truly external method, such as x-ray crystallography. Except for work done by individual users of the software, systematic efforts to provide external validation of modeling software have not been widespread. Validation carried out by individual users has a number of disadvantages. It tends to be focused upon the specific problem of interest, and is usually not published widely. More seriously, it can be significantly time-consuming. A small informal poll that we carried out in May/June, 1994 suggested that molecular modeling groups spend from person-months to well over a person-year working on the validation of new versions of familiar modeling software. This is wasteful of highly trained resources and moreover, because it has a narrow base, it is a validation scheme with little robustness. We propose here a more broadly based validation scheme, which will cover many of the competing computer programs and which, ideally, will be carried out by an independent group, which can retain an objective approach to the problem. Much in this proposal requires final definition and the proposal as a whole must be acceptable to the community if it is to succeed. For these reasons, a meeting to discuss the issues is being held in Baltimore in November, 1994. All interested parties are invited to attend and conclusions arrived at by consensus will be published in early 1995 in the Journal of Chemical Information and Computer Sciences. The purpose of this message is to present a tentative agenda for this meeting and to invite you to attend. If you feel your organization or company has been overlooked in this draft agenda, please contact us to be included in the endeavor. 2. Problems to be addressed Molecular modeling consists of a relatively large number of operations, many of which have their own character and corresponding software. It is not realistic to attempt to cover all components of molecular modeling in a first-pass analysis of validation of modeling software. Rather, acknowledging the breadth of the undertaking, and focusing on the current major molecular modeling components and tasks seems the best strategy to pursue. One working list of priority validation topics is, * Molecular mechanics - force fields and parameters * Statistical methods - QSAR/QSPR, data analysis * Conformational analysis * Docking and intermolecular Interactions * Molecular similarity analysis * Environmental / solvation methods * Molecular dynamics 3. Other Issues Very little is known about the process of validation of molecular modeling systems, and a minimalist approach seems best. The criteria laid out above represent a small first step towards a systematic validation effort. Determination and comparison of the structures of small flexible and rigid molecules are the most common of modeling tasks and offer themselves as a basis for validation. Still, one must be cognizant of the growing variety of applications of molecular modeling, and the corresponding added dimensions they bring to the validation problem. There is a need to identify what validation goals are common to all molecular modeling applications, and what goals are specific, but also central, to particular applications. For example, polymer molecular modeling will have different specific end-points than those of small-molecule drug design. Ab initio and semi-empirical calculations are not considered in this iteration. The entire issue of validation of such calculations, is a difficult issue, separate from that of dealing with molecular mechanics and molecular dynamics. 4. Acceptance of Standards Software developers are as aware as any one of the need for standards and of the role that validation could play in this area. They are sensitive however to cost-benefit considerations and any process that is too onerous (read: costly) will be adopted only with reluctance. This is another reason for a minimalist approach. If the modeling community has an agreed-upon and promulgated list of structures which can be used in validation, then individual vendors can work on members of this list, publishing their results, or not. The marketplace will respond to this and the vendors who made the correct choice will be rewarded. In this scenario, validation will work somewhat like an ISO 9000 standard. It represents an internally developed, self-guarantee which is not mandatory but which may well facilitate sales to discriminating users. 5. First Steps The first steps in this effort must be an effort to determine the feelings within the modeling community about these different issues. The small informal poll taken in May/June, 1994 made it clear that a majority felt validation to be an important issue, which so far has been neglected. In order to make a more detailed assessment of the community's feelings, we are proposing a 1 1/2 day open meeting at which the issues can be discussed and some plan of action developed. This meeting is to be held on Wednesday and Thursday, November 9 and 10, 1994, at the Holiday Inn at the Baltimore-Washington International (BWI) airport. There will be a registration fee of $100 per person, payable to Pool, Heller and Milne, Inc., 9520 Linden Avenue, Bethesda, MD, 20814 (Phone: 301-493-6595; FAX: 301-897-3487; Internet: Pool@phm.com). A corporate rate of $89 (plus tax) has been obtained at this hotel which will also provide meeting facilities and lunch for attendees. The BWI airport was selected as a site because various airlines, notably Southwest, offer very economical fares to BWI. Some support for this meeting has been provided by vendors and users of molecular modeling software . 6. Draft Agenda Workshop on CAMD Software Validation November 9-10, 1994 Agenda November 9 9:00 - 9:45 Introduction, Overview, Focus and Goals 1. Areas of validation 2. Models for validation 3. Validation support 4. Promulgation of validation data 9:45 - 10:30 Force Field Validation 10:30 - 10:45 Break 10:45 - 11:30 Validation of Small Molecule Modeling 11:30 - 12:15 Validation of Macromolecule Modeling 12:15 - 1:30 Lunch 1:30 - 2:15 Validation in Drug Design 2:15 - 3:00 Validation in Polymer and Materials Science 3:00 - 3:15 Break 3:15 - 5:15 Roundtable Discussion of Validation - Users' Perspective 1. One hour of short statements by Representatives from Industry, Government and Academia who are Users and not Developers. 2. One hour of Open Discussion Evening - Free for informal discussions November 10 9:00 - 10:30 Roundtable Discussion of Validation - Vendors' Perspective: 1. One hour of Short Statements by Representatives from Vendor Companies. 2. One hour of Open Discussion 11:30 - 12:30 Open Discussion. 1. Formulation of Conclusions and Goals and Preparation of a Final Statement which will be Appended to the Symposium Report for Subsequent Publication. Please address all technical questions and issues to A.J. Hopfinger, University of Illinois at Chicago, Department of Medicinal Chemistry and Pharmacognosy, (m/c 781), College of Pharmacy, 833 S. Wood Street, Chicago, IL 60612-7231, Phone: (312) 996 4816, Fax: (312) 413 3479, email: hopfinger@tony.pmmp.uic.edu Hitesh Patel MMaDD & QSAR lab Dept. of Med. Chem. & 'Cognosy UIC ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.11 CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY Date: Nov. 11-12, 1994 Dear Colleague: We are pleased to announce the 3rd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University 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 in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 11 & 12, 1994. 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 and poster presentations are 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. Original scientific contributions will be published in the special issue of the international journal "STRUCTURAL CHEMISTRY". The manuscripts should be submitted in triplicate upon the arrival at the registration desk. The submitted papers will follow the regular refereeing procedure. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for registration and abstract submission is September 15, 1994. Sincerely, Jerzy Leszczynski 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. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. Dr. Cary F. Chabalowski US Army Ballistic Research Laboratory Ab Initio Quantum chemical Predictions of Electronic and Vibrational Spectra in Molecules. Prof. Jerzy Cioslowski Florida State University Rigorous Analysis of Electronic Wavefunctions and its Applications to Chemical Problems. Prof. Gernot Frenking Universitat Marburg, Germany Quantum Mechanical ab initio Calculation of Transition Metal Complexes. Prof. Lionel Goodman Rutgers University Getting the Shape of Internal Potential Surface Right. Dr. Tom Halgren Merck Research Lab. The Merck Molecular Force Field: Extension, Completion and Validation. Prof. Nicholas C. Handy University of Chemical Laboratory, UK Advances in Computational Chemistry. Prof. Istvan Hargittai Technical University of Budapest Hungary Symmetry: Incomputable Beauty Prof. Eluvathingal D. Jemmis University of Hyderabad, India A Covalent Way to Stuff Fullerenes. Prof. Peter Kollman University of California Molecular Dynamics on Free Energy Current on Complex Molecular System. Prof. Keiji Morokuma Emory University Theoretical Study at the PES for Chemical Reactions. Prof. Josef Michl University of Colorado Conformational Effects on Sigma Conjugation. Prof. Steve Scheiner Southern Illinois University Elucidation of the Principles of Proton Transfer Reactions. Prof. Per Siegbahn University of Stockholm, Sweden Quantum chemical high accuracy studies of transition metal systems Prof. Kenneth B. Wiberg Yale University Solvent Effects: a Comparison of Experiment and Theory. Registration form: 3rd Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 11 & 12, 1994, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 3. If you wish to present a poster, please indicate the title below. All abstracts are due September 15, 1994 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 4. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : JACKSON STATE UNIVERSITY, Department of Chemistry, in accord with the fee structure listed below. Registration fee before September 15, 1994, $120.00 $------- Registration fee thereafter, $ 170.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $55.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1994. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.13 AIChE Annual Meeting Date: Nov. 13-18, 1994 AIChE Annual Meeting San Francisco, CA November 13-18, 1994 One Session on Imaging and Visualization of Microscopic Phenomena Related to Thermophysical Properties Sponsored by Area 1a: Thermodynamics and Transport Properties. We are soliciting papers dealing with the imaging and visualization of microscopic phenomena which are related to thermophysical, rheological, and related properties. Papers dealing with experimental techniques, computer simulations, and theory are welcome. Chair Eric Wallis Phillips Petroleum Company 331A PL Bartlesville, OK 74004 Tel. (918) 661-7956 FAX (918) 662-1097 E-mail epw@ppco.com Send a preliminary abstract (via e-mail if you prefer) to Eric Wallis no later than March 25, 1994. Also, if needed, contact him for Proposal to Present forms. Please include FAX number and E-mail address. SUBMISSION DEADLINES Proposal to Present by March 25, 1994 (Includes Preliminary Extended Abstract) Revised Extended Abstract by August 15, 1994 Final Manuscript by September 19, 1994 *************************************************************** * Dr. Eric P. Wallis * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.04 Techniques for Protein Structure Prediction Date: Dec. 4-8, 1994 Meeting on the Critical assessment of Techniques for Protein Structure Prediction December 4 - 8 1994, Asilomar Conference Center, California, USA. Goal: Methods for obtaining information about protein structure from the amino acid sequence have apparently been advancing rapidly. But just what can these methods currently deliver? The goal of the workshop is to provide an indepth and objective assessment of our current abilities and inabilities in this area. To this end, prediction teams are predicting as much as possible about a set of soon to be known structures. Sessions at the meeting will be devoted to presentation of the results and comparison with experiment, and to the description of the methods used. Categories: Prediction methods are divided into three classes: 1) Comparative modeling: where there is a clear sequence relationship between the target structure and one or more known structures. 2) Fold recognition ('threading'): Testing a sequence for compatibility with a library of folds. 3) Ab initio structure prediction: deriving structures, approximate or otherwise, from sequence. Current Status of the Predictions: Details of a total of 25 target structures have so far been received from the experimentalists. Information about these can be found on the anonymous ftp site at iris4.carb.nist.gov. Not all of these structures will be predicted, but with approximately three months prediction time still to go, predictions have been received on eight of them. A total of 10 groups have already made at least one prediction, and a number of other groups have declared a serious intent to take part. The current list is as follows: Geoffrey Barton, Oxford University, UK Steve Benner, ETH, Zurich, Switzerland Tom Blundell, University of London, UK Steve Bryant, NLM, Bethesda, USA David Covell, NCI, Frederick, USA Andrew Coulson, University of Edinburgh, UK David Eisenberg, UCLA, USA Adam Godzik, Scripps, USA Tim Hubbard, MRC, Cambridge,UK Rod Hubbard, MSI, USA. Yo Matsuo, PERI, Japan David Mosenkis, Tripos, USA Chris Sander, EMBL, Germany Harold Scheraga, Cornell University, USA Manfred Sippl, University of Salzburg, Austria Janet Thornton, University of London, UK Gert Vriend, EMBL, Germany Irene Weber, Thomas Jefferson University, USA Peter Wolynes, University of Illinois, USA. Prediction Arrangements: Predictors say which category they intend to submit in, and declare a serious intent to submit. They are provided with the sequences and origins of the structures to be determined as they become available from the experimentalists, and are asked to stop work on a structure and submit their results with (hopefully) at least three weeks notice. Predictions are sent to the independent assessors. Thus there are no fixed time lines, each structure being available for a period dependent on the experimental situation. Those wishing to make predictions should contact: John Moult jmoult@iris4.carb.nist.gov tel: 301-738 6241 Fax: 301-738 6255 Criteria for Assessing the Predictions: A team of independent assessors will evaluate the predicted structures. As far as possible, assessments will be made objectively, using predefined criteria, supplemented where necessary by comments from the assessors. The primary assessors are: Michael James, University of Alberta, Canada (Comparative modeling) Shoshana Wodak, Free University of Brussels, Belgium (Threading) Fred Cohen, UCSF, USA (Ab initio methods). Publication: The proceedings of the meeting will be published, preferably in a refereed journal. Arrangements for publication are nearing completion. Meeting Program: December 4: Afternoon : Arrival and registration Evening : Dinner, Introductory lecture. December 5, 6, 7: One day devoted to each of the three categories of prediction: Comparative modeling, threading and ab initio methods. Each day as follows: Morning: : Overview by the primary assessor in that area. Lectures on the most successful and interesting predictions. Afternoon : Free time Poster session Informal session using workstations Evening : Round table discussion of the implications of the day's results December 8: Morning : Lectures on emerging techniques After lunch: End of meeting. Those wishing to attend the meeting should fill in and return the accompanying application form. Since space is limited applications will be reviewed by the organizing committee. Preference will be given to early applications. Organizing committee: John Moult CARB, University of Maryland Jan T. Pedersen CARB, University of Maryland Krzysztof Fidelis Lawrence Livermore National Laboratory. Rod Balhorn Lawrence Livermore National Laboratory. Richard Judson Sandia National Laboratory Walt Stevens National Institute of Standards and Technology ---------------------------- Cut Here ------------------- Meeting on the Critical assessment of Techniques for Protein Structure Prediction APPLICATION FORM This meeting has a limited attendence of approximately 100. If you wish to attend, please complete the following application. Name:_______________________________________ Affiliation:________________________________ Address:____________________________________ ____________________________________________ ____________________________________________ Phone:_________________ FAX:________________ Email:______________________________________ Status: Student ____ Post-doc ____ Academic Faculty ____ Industry ____ Other (please specify) _______________ Please give a brief description of your research interests: ___________________________________________________________ ___________________________________________________________ ___________________________________________________________ Some financial assistance (i.e. payment for lodging and meals and a waiver of the conference fee) will be available for students and post-docs. Please indicate if you wish to be considered for assistance: ________ Fees: Meeting: Academics $150 Others $300 Lodging and Meals: $250 (double occupancy) NOTE: Most rooms are double occupancy. A very limited number of single rooms will be available. Single room surcharge will be $100. Check here if you are interested in a single room ______ Send application, but no money to: Richard Judson Sandia National Laboratories MS-9214 Livermore, CA 94551-0969. email: rsjuds@ca.sandia.gov FAX: (510) 294-2234 Phone (510) 294-1438 Deadline for application: 1 October, 1994. Preference will be given to early respondents Decisions on attendence will be sent out by October 15 at the latest. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.17 Eurasia drug design and comp chem. 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!) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.01.03 Computer Tools for Molecular Modeling Date: Jan. 3-6, 1995 Call for Papers Computer Tools for Molecular Modeling Hawaii International Conference on System Sciences - 28 Biotechnology Computing Track Maui, Hawaii, January 3 - 6, 1995 Co-chairs: Teri E. Klein, University of California, San Francisco Mark C. Surles, San Diego Supercomputer Center The 28th annual Hawaii International Conference on System Sciences (HICSS-28) announces a call for papers within the Biotechnology Computing Track on the topic of Computer Tools for Molecular Modeling. This minitrack focuses on current research in computer algorithms and systems for molecular modeling, drug design and structural biology. Computer-assisted molecular modeling is a relatively new and rapidly growing field of study. The development and integration of software tools directed at determining, manipulating, analyzing, and visualizing molecular structures are crucial to the success of biotechnology disciplines such as computer-aided drug design. The field is beginning to yield dramatic results as techniques move from theoretical research into practical problem-solving in the real world. This has spurred the development of numerous algorithms and special-purpose computer systems that cross disciplines including graphics, parallel processing, machine learning, neural networks, chemistry, molecular biology, biophysics, combinatorial databases and database design, pattern matching, user-interface design, and statistical methods. This minitrack brings computer scientists, computational chemists, and end users together to discuss novel algorithms and systems useful across these disciplines. We invite researchers working on one or more of the these areas to attend this minitrack which will provide a unique forum for cross-disciplinary collaborations and promises to advance the fields. Papers are invited that describe the design or effective use of computer tools in molecular modeling and computational chemistry. We loosely define "Computer Tools" as algorithms or systems that assist in the overall tasks of modeling. Substantial contributions that are still work in progress will be considered. Suggested topics include, but are not limited to: * molecular graphics techniques, including graphical user interfaces, surface generation and rendering, volume visualization * machine learning techniques in computational biology * systems for discovery and refinement of drugs, including, collaborative problem-solving systems, intelligent assistants, systems that integrate a wide variety of tools * design and use of databases in molecular design * computer tools for molecular modeling and protein engineering, including docking, genetic algorithms, analysis of non-static structures * computer tools for studying structure-activity relationships and homology * methods for assessing the quality of model protein structures * novel algorithms for bioinformatics and sequence alignment The twenty-eighth annual Hawaii International Conference on System Sciences (HICSS) includes a full three day conference track on Biotechnology. The Biotechnology Computing Track provides a forum for the interchange of ideas, research results, and system building activities in all areas of computation related to biology. It includes presentations of original research, tutorials, advanced seminars and a distinguished guest lecture. The conference is sponsored by the University of Hawaii in cooperation with the Association for Computing Machinery (ACM), the IEEE Computer Society, and the Pacific Research Institute for Information Systems and Management (PRIISM). HICSS provides an environment which promotes the interchanging of ideas among its 800-1000 attendees. One day of tutorials precede three days of concurrent talks in these four tracks: Architecture, Information Systems, Software Technology, and Biotechnology Computing. The Biotechnology Track will contain five minitracks covering the following areas: Computational Biology and Parallel Computing Computer Tools for Molecular Modeling Project-Oriented Databases and Knowledge Bases in Genome Research Protein Structure Prediction Stochastic Models and Grammars in Bioinformatics INSTRUCTIONS FOR AUTHORS Manuscripts should be 22-26 typewritten, double-spaced pages in 10 or 12 point type. Please do not send submissions significantly longer or shorter. Papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by five reviewers. Manuscripts should include a title page that identifies the title of the paper, the full name(s) of the author(s), affiliation(s), complete mailing and electronic address(es), telephone number(s) and a 300 word abstract of the paper. Due dates -------------- April 30, 1994 An optional (encouraged) 300-word abstract May 17, 1994 Feedback to the author concerning the abstract June 7, 1994 Six copies of the manuscript August 31, 1994 Notification of accepted papers October 1, 1994 Accepted camera ready manuscripts Please send submissions and questions regarding this minitrack on Computer Tools for Molecular Modeling to: Teri E. Klein University of California, San Francisco 513 Parnassus Avenue, Box 0446 San Francisco, California 94143 (415) 476-0663 (415) 502-1755 (fax) klein@cgl.ucsf.edu surles@sdsc.edu Please send questions regarding the other minitracks in the Biotechnology Track to: Lawrence Hunter National Library of Medicine Building 38A, Mail Stop 54 Bethesda, MD 20894 USA (301) 496-9300 (301) 496-0673 (fax) (hunter@nlm.nih.gov) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From anthony.scott@anu.edu.au Tue Jun 21 02:21:46 1994 From: anthony.scott@anu.edu.au (Anthony P Scott) Subject: 95.02.12 6th Australian Conference on Chemical Reaction Dynamics To: CHEMISTRY@ccl.net Date: Tue, 21 Jun 1994 15:36:36 +1000 (EST) Date Feb. 12-16, 1995 AUSTRALIAN CONFERENCE ON PHYSICAL CHEMISTRY incorporating the SIXTH AUSTRALIAN CONFERENCE ON CHEMICAL REACTION DYNAMICS The Australian National University, Canberra, Australia 12 to 16 February 1995. Sponsored by: The Physical Chemistry Division of the Royal Australian Chemical Institute ****************************************** The agenda for this meeting will cover a wide range of topics in chemical kinetics and reaction dynamics, statistical mechanics and quantum chemistry. The format will be that of previous meetings, along lines similar to a Gordon Conference. In addition to contributed papers and posters, there will be a number of invited talks. Speakers from outside Australia who have already accepted invitations to speak include: P.F. Barbara University of Minnesota T.H. Dunning Batelle Pacific Northwest Laboratories P. Gill Massey University M. Head-Gordon University of California, Berkeley W.H. Miller University of California, Berkeley G.M. Nathanson University of Wisconsin, Madison D. Nesbitt University of Colorado, Boulder S. Nordholm University of Goteborg S. Nose Keio University H. Reisler University of Southern California, LA H.F. Schaefer III University of Georgia P.R. Taylor San Diego Supercomputer Center J. Troe University of Gottingen R.O. Watts University of Washington B. Widom Cornell University J. Wolfrum University of Heidelberg ****************************************** Anyone who has not attended this series of meetings previously, but wishes to receive a registration form and further details of the conference, should contact the Conference Chairman: Dr Michael A. Collins Research School of Chemistry E-mail: acopc@rsc.anu.edu.au The Australian National University Fax: 61 6 249 0750 Canberra ACT 0200 Australia Phone: 61 6 249 3254 ############################################################################# [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.04.02 National American Chemical Society Meeting Date: April 2-6 1995 April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA ===================================================================== I have enclosed the tentative (tentatively final?) schedule of symposia and sessions for the Division of Computers in Chemistry at the Spring 1994 American Chemical Society Meeting in Anaheim (2-7 April 1995). There may still be minor tweeks and changes, but should not change drastically. This is also a good opportunity to point out abstracts for presentations (oral and poster) are due to the respective symposium chair by 28 October (on official ACS abstract form). If you wish to participate in one of the symposia and don't know who the organizer is, please contact me. George Famini COMP Program Chair 209th ACS National Meeting, Anaheim Division of Computers In Chemistry G. Famini, US Army SUNDAY, APRIL 2 - AM . Conformational Analysis . Combinatorial Synthesis SUNDAY, APRIL 2 - PM . Application of Parallel Computing to Computational Chemistry . Conformational Analysis MONDAY, APRIL 3 - AM . Application of Density Functional Theory to Problems in Chemistry . Combinatorial Synthesis . Conformational Analysis MONDAY, APRIL 3 - PM . Conformational Analysis . Application of Parallel Computing to Computational Chemistry . Molecular Modeling for the Bench Chemist MONDAY, APRIL 3 - EVE . Sci-Mix 8:00 PM TUESDAY, APRIL 4 - AM . Computers in Chemistry Award Symposium . Application of Density Functional Theory to Problems in Chemistry . Molecular Modeling for the Bench Chemist TUESDAY, APRIL 4 - PM . Genetic Algorithms in Chemistry . Molecular Modeling for the Bench Chemist TUESDAY, APRIL 4 - EVE . General Poster Session 7:00 PM WEDNESDAY, APRIL 5 - AM . Artifical Intelligence in Chemistry . Molecular Modeling for the Bench Chemist . Application of Density Functional Theory to Problems in Chemistry WEDNESDAY, APRIL 5 - PM . Genetic Algorithms in Chemistry . General Oral THURSDAY, APRIL 6 - AM . Data-Flow Programming and Molecular Visualization . Artifical Intelligence in Chemistry THURSDAY, APRIL 6 - PM . General Oral . Data-Flow Programming and Molecular Visualization . Artifical Intelligence in Chemistry ============================================================ DENSITY FUNCTIONAL THEORY IN CHEMISTRY Including electronic structure and statistical mechanics methodology and applications April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA Both poster and oral contributions will be accepted. Authors should indicate their choice. The number of oral contributions is limited. Contributions not placed in oral sessions will be placed in the poster session. Cosponsored by the Divisions of Computers in Chemistry and Physical Chemistry Send abstracts on official ACS forms (available from organizers) to: Professor Brian Laird, Department of Chemistry, The University of Kansas, Lawrence, Kansas USA 66045-0046 (913) 864-4632 laird@pilsner.chem.ukans.edu or Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA USA 15101 (412) 492-5359; rickr@ppg.scripps.edu or Professor Tom Ziegler, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4 (403) 220-5368 ziegler@zinc.chem.ucalgary.ca ***** DEADLINE FOR ABSTRACTS: OCTOBER 29, 1994 ***** ==================================================================== SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. I need 150 word abstracts no later than October 15, 1994. To help with planning, however, I need to know by the end of July if you plan to submit an abstract. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com ==================================================================== Call for Papers Symposium on the Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemsitry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-6, 1995 Sponsored by the Division of Computers in Chemistry Focus: This symposium is open to any "flavor" of Genetic/Evolutionary Algorithms that can be applied to any area of Computer-Aided Chemistry. This includes Evolutionary Programming; Extended Genetic Searches; and Standard, Messy, Parallel, Adaptive-Parallel, or Meta Genetic Algorithms. The emphasis should be on how these algorithms can be applied to a given problem. Papers dealing mainly with the results obtained from these algorithms to a particular problem (e.g. QSAR, substructure searches, conformational searches, or training neural nets) should be presented in a symposium focusing on that problem. For additional information, contact Brian T. Luke IBM, MLM/078 Neighborhood Rd. Kingston, NY 12401 email btluke@vnet.ibm.com Please include your email address in the body of any correspondence. Thanks. ==================================================================== SYMPOSIUM ON APPLICATIONS AND METHODS FOR CONFORMATIONAL ANALYSIS to be held at the National American Chemical Society Meeting in Anaheim, CA April 2-6 1995 (Sponsored by the Division of Computers in Chemistry) Focusing on: New Methods for Conformational Searching The Effects of Solvent on Conformational Preference Conformational Preference of Macromolecules Conformational Preference of Small Molecules The Effects of Conformation on Binding, Reactivity and Physicochemical Properties For Additional Information, contact George R. Famini Joseph J. Urban U.S. Army Edgewood RDE Center SCBRD-RTC (E3160) Aberdeen Proving, MD 21010 SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Applications of Computers in Molecular Diversity and Combinatorial Chemistry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Sponsored by the Division of Computers in Chemistry This symposium will cover all aspects of computational chemistry applied to the field of molecular diversity and combinatorial chemistry. This includes design and analysis of combinatorial libraries, design of conformationally constrained libraries, computational measures of diversity, and others. New algorithms and applications of existing algorithms are welcome. This symposium is being held in conjunction with the Combinatorial Chemistry symposium sponsored by the Organic Division. The due date for 150 word abstracts is October 15, 1994. For planning purposes, however, please let me know if you plan to submit an abstract no later than July 15, 1994. David C. Spellmeyer Chiron Corporation 4560 Horton Street Emeryville, CA 94608 Voice: (510)-601-3313 Fax: (510)-601-3360 email: davids@chiron.com =============================================== C A L L F O R P A P E R S Joint Symposium ACS Polymer Division APS Division of High Polymer Physics Computer Modeling of Polymers in the Solid State ACS National Meeting Anaheim, CA April 2-7, 1995 Contributions are solicited in the applications of computer modeling to the study of polymers in the solid state. Contributions on crystalline, amorphous, elastomeric, liquid crystal, and biological polymers, as well as their chemical, mechanical, electronic and optical properties are welcome. Topics will include computational techniques such as molecular mechanics, molecular dynamics, molecular orbital, ab initio, monte carlo, mean field, genetic algorithms, QSPR and visualization. Studies combining computational and experimental approaches are also solicited. Invited Speakers R. Boyd J. Blackwell K. Dill W. Goddard M. Gordon S. Krimm D. Rigby H. Scheraga U. Suter K. Tashiro A. Windle D. Yoon G. Zerbi Symposium Organizers B. L. Farmer, University of Virginia (804-924-0605) e-mail: farmer@virginia.edu R. K. Eby, University of Akron (216-972-7539) e-mail: eby@eby.polymer.uakron.edu W. W. Adams, Air Force Wright Laboratory (513-255-2110x3171) e-mail: adamsww@ml.wpafb.af.mil R. Pachter, Air Force Wright Laboratory (513-255-2110x3158) e-mail: pachterr@ml.wpafb.af.mil Persons interested in contributing papers or posters to the symposium should contact the organizers as soon as possible. *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Barry L. Farmer (804) 924-0605 FAX: (804) 982-5660 Materials Science, Room 201 UVA SEAS ================================================================================= SYMPOSIUM ANNOUNCEMENT AND 1st CALL FOR PAPERS SYMPOSIUM ANNOUNCEMENT and Call for Papers Data Flow Programming and Visualization in Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This symposium will focus on the use of data flow programming paradigms such as, but not limited to, AVS, Explorer, and Data Explorer for the rapid prototyping, development, and coding of tools used in computational chemistry, particularly for visualization. Presentations will include software development as well as applications. Sponsors: This symposium is jointly sponsored by the Computers in Chemistry Division of hte American Chemical Society and by the Molecular Graphics Society. The symposium will be part of the COMP division program at the Spring (April 2 - 7) 1995 meeting of the American Chemical Society in Anaheim, CA. Organizers: This symposium is organized by Dr. Douglas A. Smith of Concurrent Technologies Corporation, Dr. George Famini of ERDEC, U.S. Army, and Dr. Arthur Olson of the Scripps Institute. Publication of Proceedings: The sponsors have arranged to have papers based on the presentations published in a special issue of the Journal of Molecular Graphics. Interested parties should contact Dr. Smith using the information below as soon as possible. Abstracts of no more than 150 words should be supplied no later than October 20, 1994 on ACS abstract forms. You can obtain these forms by calling the ACS at 202-872-4396. -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com ====================================================================== MOLECULAR MODELING FOR BENCH CHEMISTS American Chemical Society Meeting anaheim, ca april 2 - 7, 1995 Purpose: Once a forte of professional Molecular Modelers, molecular modeling techniques have become increasingly acceptable and popular among experimental chemists. The Experimental (Bench) Chemists are using modeling for structure prediction, structure elucidation, lead generation, activity prediction, property prediction etc. The purpose of this Symposium is to bring together Bench Chemists and Computational Chemists who have written or used bench chemistry related computational tools and explore the state of the art in molecular modeling for bench chemists. Invitation: All papers that fit the purpose mentioned above are invited. The target audience includes (but is certainly not limited to), computational chemists, medicinal bench chemists, synthetic organic and inorganic chemists, researchers in the area of QSAR, QSPR, etc. Sponsor: The Computers In Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society In Anaheim, Ca. Deadline: I need to have an estimate of no. of speakers by August 17. I realize that this is a relatively short notice. However, all you need to do by August 17, is send me the following information: Name: Institution/Organization Name: Topic: Summary: A two line summary of what the talk will be about Contact Address: Please send above information to: Ajay Shah E-mail: avs@biosym.com Fax: (619) 458-0136 Or mail it to: Ajay Shah 9685, Scranton Road, San Diego, CA 92121-3752 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.05.10 Symposium on Computerized Chemical Data Standards: Date: May 10-12, 1995 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. May 10-12, 1995 Chemical Abstracts Service Columbus, Ohio Papers are solicited for the Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems, sponsored by ASTM (American Society for Testing and Materials) Committee E49 on Computerization of Material and Chemical Property Data. The symposium will be held May 10-12, 1995, in Columbus, Ohio, on the Chemical Abstract Service campus, in conjunction with the May 8-10, 1995 standards development meetings of Committee E49. Portability standards for chemical data and information are greatly needed for moving data among chemical software applications. There are a great many different uses for chemical and physical data in research, development, and manufacturing environments, yet there are no common systems, formats, or tools for describing, interchanging, and storing chemical data. Integration of the applications and systems that use these data is much more difficult than is necessary, because of the lack of standards. This Symposium will bring together the world's recognized experts on standardization of computerized chemical data. This is the Second International Symposium to cover the full range of standards for chemical and physical data. The first such Symposium was held in Atlanta, GA in May 1993. The Special Technical Publication (STP1214) for this symposium is available from ASTM. The work presented during this symposium will continue to impact research and product development over the next 10 to 15 years. Standards developers will present the various approaches being used, their results, and current work. Future directions will also be presented. The symposium will be fast-moving, stimulating, and informative to scientists and engineers using computers or developing software for the chemical and physical sciences. Papers are solicited on the following topics: Chemical Structural Information Standards addressing such areas as o Database design, o Molecular modeling, o Data interchange formats, o Data visualization, including data presentation, publication, and readability by humans, o Structure-activity relationships, and o Structure-property relationships. Analytical laboratory information standards, emphasizing data portability in analytical chemistry and surface science, addressing such areas as o Data modeling, o Data acquisition, including content requirements (GLP's, ISO 9000, data auditing), o Database and application design, especially logical and architectural approaches to software design, and o Data interchange systems, including data presentation and readability by humans. Papers on laboratory information systems (LIMS) and instrument interfacing are also invited. Prospective authors who are actively using, developing, and specifying software and standards for chemical and physical data and information are asked to submit a title, an abstract of approximately 500 words (one typed page), and the ASTM Paper submittal form below (or a facsimile) by May 10, 1994 to Dorothy Savini, Symposium Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187. (215)299-5413. Authors will be notified of their paper's acceptance for presentation by July 11, 1994 by the Symposium Chairman. A Special Technical Publication (STP) based on the symposium proceedings is anticipated by ASTM. Papers presented at the symposium will be included in the STP if they are approved through the ASTM peer review process. Main authors will receive a complementary copy of the volume(s) containing their papers. The main author is defined as the author corresponding with the ASTM publications staff. All published authors may purchase reprints of the papers at a nominal cost. Final manuscripts for the STP based on this symposium are due by March 10, 1995. This deadline will be rigidly enforced. All papers received after this deadline may be forwarded to an appropriate ASTM journal to be considered for publication. More information is available from Symposium Chairman Charles E. Gragg, Burroughs Wellcome Co., 3030 Cornwallis Road, Research Triangle Park, NC 27709-4498. Phone:(919)315-4591 Fax:(919)315-4719 E-mail:cgragg@bwco.com ------------------ASTM Symposium Paper Submittal Form--------------------- Attach Abstract and mail to: Dorothy Savini, Symposia Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. ASTM E49, Columbus, OH. Title of Paper:_________________________________________________________ ________________________________________________________________________ Authors:________________________________________________________________ ________________________________________________________________________ (Please give address for the author who will be receiving all correspondence.) Signature:______________________________________________________________ Printed Name:___________________________________________________________ Job Title:______________________________________________________________ Organization:___________________________________________________________ Address:________________________________________________________________ City:___________________________ State:_______ Zip(Postcode):_____________ Country:___________________ Phone:_____________________ Fax:_______________________ E-mail:____________________ Reference to any previous publication of the substance of your paper: ________________________________________________________________________ (Co-authors: please supply addresses on attachments to this form.) ---------------------------------------------------------------------------- Note: This form MUST BE SIGNED in order for your paper to be published by ASTM. For U.S. Government employees, whose manuscript has been prepared as a part of their official duties, it is understood that copyright in the United States is not available. ---------------------------------------------------------------------------- ASTM PUBLICATION POLICY AUTHOR OBLIGATION TO ASTM: ASTM reserves the right of FIRST PUBLICATION of any papers accepted for presentation. If an author has a paper accepted for presentation he/she must not submit it elsewhere for publication without the consent of the Society. If published by ASTM, the paper becomes the copyright property of ASTM. By signing this form, the author acknowledges his/her intent to submit for publication. MANUSCRIPT PREPARATION: Instructions concerning manuscript preparation and transmittal will be furnished to authors by ASTM Headquarters upon acceptance of the abstract. ABSTRACT SHOULD COVER: Objective and significance of the research; brief description of the procedures; and result and their significance. ACCEPTANCE OF PAPERS FOR PUBLICATION: The acceptance of this Submittal Form does not constitute and acceptance of your paper for publication. Acceptance for publication is contingent upon peer review and approval by the ASTM Committee on Publications. All papers not submitted to ASTM by the deadline will not be accepted for the STP. If a paper is submitted after the deadline, it may be forwarded to the appropriate ASTM journal to be considered for publication. Please contact Kathy Dernoga (215/299-5581) or the Symposium Chairman, Charles E. Gragg (919)315-4591, e-mail cgragg@bwco.com if you cannot meet the deadline, or for further information. The deadline for receipt of abstracts is May 10, 1994. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.05.22 School of Biological Magnetic Resonance, 2nd Course From: jkl@ccl.net Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) International School of Biological Magnetic Resonance, 2nd Course: "Dynamics & the Problem of Recognition in Biological Macromolecules" May 22-30, 1995 Ettore Majorana Centre for Scientific Culture, Erice, Sicily, Italy An advanced graduate course devoted to the analysis of the dynamic behavior of biological macromolecules by nuclear magnetic resonance. 7 days of lectures, workshops and tutorials w/~20 lecturers - attendance limited to ~75 students. For information and/or registration contact either: holbrook@camis.stanford.edu (Ms. Robin Holbrook, Course Administrative Assistant) or the Directors: Dr. Oleg Jardetzky (Email: jardetzky@camis.stanford.edu Fax: 415/723-2253) or Dr. Jean-Francois Lefevre (Email: lefevre@bali.u-strasbg.fr Fax: +33/88 65 53 43) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.08.20 210th ACS National Meeting, Chicago. From: jkl@ccl.net (Ian Watson) Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) 210th ACS National Meeting, Chicago, IL, USA CALL FOR PAPERS: Symposium Announcement: Interfacial Structure Sponsored by Division of Colloid and Surface Chemistry, Amer. Chem. Soc. Continuing Symposia on Surfactants and Association Colloids 20-25 August 1995 Contact: John Texter (Internet: Texter@Kodak.COM) Eastman Kodak Company, Rochester, New York 14652-3712, USA Telephone: 1-716-477-3019 FAX: 1-716-477-3029 The organization and distribution of solvents, solutes, and amphiphiles at and in the neighborhood of liquid/liquid, liquid/solid, and gas/liquid interfaces will be addressed in this international symposium. Experimental, theoretical, and simulation studies of the spatial organization of molecules at interfaces will be discussed. Overviews of major areas will be given in keynote lectures, and the breadth of current research efforts will be covered by invited and contributed papers. Experimental studies will include scattering, reflection, and diffraction methods, cryo electron microscopies, AFM, STEM, and conventional spectroscopies (NMR, IR, Raman). Theoretical studies will include applications of the theory of liquids, statistical mechanics, and statistical thermodynamics. Simulation studies will survey and illustrate the application of Monte Carlo and molecular dynamics to organization at interfaces, including micellar, microemulsion, and bilayer structure, tethered and untethered polymer organization at interfaces, and phase transitions at interfaces. Equilibrium and dynamical transport phenomena will be discussed, and the general topics will include advances in the structure of the double layer, organization in LB-type films, organization of adsorbates at electrodes, and perturbations to interfacial structure during two-body collisions. Titles and abstracts on ACS forms should be submitted by 15 March 1995. Contact John Texter earlier to review scope of contribution. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.08.21 Fundamental Principles of Molecular Modelling Date: Aug. 21 - 25, 1995 Fundamental Principles of Molecular Modelling ---ooOoo--- 21-25 August 1995 Skukuza, Kruger National Park, South Africa ---ooOoo--- An International Workshop organised by the South African Crystallographic Society in collaboration with the Small Molecules Committee of the International Union of Crystallography ----------- -- Small-molecule crystallography and molecular mechanics are the appropriate techniques for the study of molecular shapes, whereas electron density studies and quantum-mechanical modelling provide the link with material properties. This is not an historical accident, but a dictum of basic theory. Molecules, with both classical and non-classical character, exist at the quantum limit. -- The African term to describe a meeting of scholars to analyse a problem from all angles is an "Indaba". This Indaba is meant to introduce young crystallographers and structural chemists to molecular modelling. I also provides an opportunity for the more experienced scientist to see wild Africa, perhaps for the first time. -- The main theme of the workshop will be the relationship between experimental observation and theoretical interpretation. Hands-on demonstration of important molecular modelling packages and the Cambridge Crystallographic Database will be presented. -- The following persons have indicated their willingness to appear as speakers (this list is neither complete, nor final) : F.H. Allen, Cambridge J.F. Ogilvie, Taipei P. Holland, Paris E. Osawa, Toyohashi K. Lipkowitz, Indianapolis B. Sutcliffe, York -- The conference will be held in one of the most famous national game parks of Africa: the Kruger National Park. The Park is home to -amongst others- 147 species of mammals, including the hunter's Big Five: lion, elephant, rhinoceros, buffalo and leopard. -- If you are interested in receiving the next circular, please write to: Small Molecules Indaba P.O. Box 7798 Pretoria 0001 South Africa or e-mail your name and postal address to yours truly, Jan L.M. Dillen Chairman, Organising Committee --------------------------------------------------------------------------- University of Pretoria Department of Chemistry E-mail : jdillen@scinet.up.ac.za Pretoria 0002 Tel : + 27 12 420 2527 South Africa Fax : + 27 12 43 2863 --------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.08.27 Intl Molecular Graphics Soc. Meeting. Date: Aug. 27 - Sept. 1, 1995 JOINT MGMS AND RACI MOLECULAR DESIGN MEETING 1995 The 14th Annual Conference of the Molecular Graphics and Modelling Society "M O L E C U L A R D E S I G N D O W N U N D E R" in conjunction with the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI) 27 August - 1 September 1995 Daydream Island, Great Barrier Reef, Queensland Australia. FIRST ANNOUNCEMENT AND CALL FOR PAPERS Proposed Scientific Program --------------------------- Technology 1: Chemical Similarity and Biological Diversity Molecular design concentrates on chemical similarity while discovery of new bioactive entities focuses on biological diversity. How do we measure similarity? How do we design diversity? How do we handle these issues at the macromolecular level? Technology 2: Molecular Dynamics - Deciphering the Data Molecular dynamics similations generate an abundance of data, particularly when used as a conformational search tool. How do we analyse the output to reduce the data to a manageable amount? How do we know when we have adequately searched conformational space? How should we interpret MD data? Technology 3: Neural Nets and Fuzzy Sets Neural nets, fuzzy sets, rough sets and genetic algorithms are novel numerical techniques that have important applications in molecular design. What can we do with these methods and how do we develop them to assist in the design of biologically active molecules? What are the pitfalls, how valid are the results and how do they compare with the more traditional methods? How do they relate to molecular graphics and modelling? Technology 4: Virtual Reality and de novo Design - Convergent or Divergent Technologies Virtual reality offers the prospect of flying a drug molecule into a receptor, receiving subjective feedback, and objective thermodynamic data as we go. De novo design promises the ability to feed three dimensional receptor information into a computer, and get the prefect drug structure in return. Will either method live up to our expectations? What is the right combination? Target Area 1: Harnessing the Potential of Natural Products. Toxins from terrestrial and marine organisms are the most biologically active chemicals known. What are the structure-function relationships of toxins from snakes, spiders, scorpions, shells etc? How can we harness the therapeutic potential of these molecules using molecular design? Target Area 2: Macromolecular Assemblies: the Supermodels of Molecular Design. Many biological systems (replication complexes, protein folding factors) function as huge protein assemblies while other systems (immune proteins, G-protein coupled receptors) rely on proteins that are capable of forming specific, tight interactions with a variety of other macromolecules. Can we successfully model these multiple interactions with currently available methods? Target Area 3: The Future of Peptidomimetics Mimicking peptides is a favourite chemical ploy for designing stable, active biomolecules using protein or peptide starting points. What are the results so far? What are the best molecular modelling methods for producing useful peptidomimetics? Target Area 4: Glycoproteins and Glycobiology - New Wave Pharmaceuticals. Carbohydrates serve as recognition sites for viruses, bacteria, lectins, hormones and antibodies, yet they have long been neglected as drug targets. Recent advances in glycotechnology have changed all this. Can currently available molecular modelling methods cope with sugars? CONFERENCE SECRETARIAT (REGISTRATION INFORMATION ETC): ORGANIZERS AUSTRALIA PO BOX 1237 MILTON QLD 4064 AUSTRALIA PHONE +61-7-369 7866 FAX +61-7-367 1471 Further information can also be obtained from: Ruth Drinkwater, University of Queensland, (R.Drinkwater@mailbox.uq.oz.au) or Prof Peter Andrews, Chairman (p.andrews@mailbox.uq.oz.au) __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.09.03 Molecular Quantum Mechanics: Methods and Applications From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Date: Thu, 14 Jul 1994 17:15:46 +0100 (BST) Date: Sept 3-7, 1995 Molecular Quantum Mechanics: Methods and Applications An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt 3-7 September 1995 St Catharine's College University of Cambridge Cambridge, England Co-Chairmen: N.C. Handy (Cambridge) and H.F. Schaefer (Georgia) Organiser: R.H. Nobes (Canberra and Cambridge) FINAL ANNOUNCEMENT AND REGISTRATION FORM This major international conference celebrates forty years of ab initio polyatomic quantum chemistry, marking the 40th anniversary of the submission for publication of the paper 'Automatic Fundamental Calculations of Molecular Structure' by S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt. This paper was published in Nature, volume 178, page 1207 in 1956. Frank Boys was a pioneer of towering stature in computational chemistry and this was arguably his most important paper. Isaiah Shavitt has been the most successful of Boys' PhD students from the 'heroic' years (the 1950s) and is approaching retirement as Professor of Chemistry at Ohio State University. The conference will consist of six historical lectures, 30 plenary lectures and three contributed poster sessions. Proceedings of the conference will be published as a special issue of the Journal of Physical Chemistry. Scientific/Historical Lectures ------------------------------ R.G. Parr: The Life of Samuel Francis Boys 1911-1972 G.G. Hall: Computational Chemistry in Cambridge 1947-1963 I. Shavitt: Gaussian Orbitals and Configuration Interaction N.C. Handy: The Science of Samuel Francis Boys 1964-1972 U. Kaldor: Isaiah Shavitt 1925-1967 R.M. Pitzer: Isaiah Shavitt 1967-Present Plenary Lecturers ----------------- R.Ahlrichs (Karlsruhe) J. Almlof (Minnesota) R.D. Amos (Cambridge) R.J. Bartlett (Florida) A.D. Buckingham (Cambridge) E.R. Davidson (Indiana) B. Delley (Zurich) P.M.W. Gill (Massey) W.A. Goddard (Cal Tech) R.S. Grev (Kentucky) T. Helgaker (Oslo) B.A. Hess (Bonn) R. Hoffmann (Cornell) M. Karplus (Harvard) P.J. Knowles (Sussex) W. Kutzelnigg (Bochum) T.J. Lee (NASA Ames) J.M.L. Martin (Antwerp) J. Olsen (Lund) J.A. Pople (Northwestern) P. Pulay (Arkansas) L. Radom (Canberra) K. Raghavachari (AT&T Bell) J.E. Rice (IBM San Jose) B.O. Roos (Lund) D.R. Salahub (Montreal) J. Sauer (Berlin) G.E. Scuseria (Rice) P.E.M. Siegbahn (Stockholm) H.J. Werner (Bielefeld) Session Chairs/Discussion Leaders --------------------------------- C.W. Bauschlicher (NASA Ames) T.H. Dunning (Battelle Northwest) B. Liu (IBM San Jose) K. Morokuma (Emory) S.D. Peyerimhoff (Bonn) P.R. Schleyer (Erlangen) L. Adamowicz (Arizona) G.B. Bacskay (Sydney) A.D. Becke (Queens) P. Botschwina (Gottingen) R.J. Boyd (Halifax) P. Carsky (Prague) D.P. Chong (Vancouver) J. Cioslowski (Florida State) R. Colle (Pisa) D. Cremer (Goteborg) M. Duran (Girona) G.B. Fitzgerald (Cray Research) M.J. Frisch (Gaussian, Inc.) J. Gauss (Karlsruhe) M.F. Guest (Battelle Northwest) R.J. Harrison (Battelle Northwest) M. Head-Gordon (Berkeley) H.F. King (Buffalo) W. Koch (Berlin) H. Lischka (Vienna) W. Meyer (Kaiserslautern) J. Oddershede (Odense) P. Palmieri (Bologna) A.P. Rendell (Daresbury) M.A. Robb (London) P. Rosmus (Frankfurt) H.B. Schlegel (Wayne State) P.R. Taylor (San Diego) W. Thiel (Zurich) M. Urban (Bratislava) Registration Fees ----------------- The registration fee is 100 pounds (or $150) before 1 March 1995 150 pounds (or $225) before 1 June 1995 200 pounds (or $300) after 1 June 1995 Accommodation ------------- Single room accommodation (including all meals) is available at St Catharine's College at a total cost of 200 pounds (or $300). College accommodation is limited to 300 persons on a first-come first-served basis. There are no double rooms available at St Catharine's but there are sets of adjacent rooms which may be requested for two people at an all-inclusive cost of 400 pounds (or $600). It is not possible to separate the charges for accommodation and meals for residents of St Catharine's. Those wishing to stay in alternative accommodation may purchase a meal package (four dinners and four lunches including the banquet) at a cost of 100 pounds (or $150). Those opting not to stay at St Catharine's will be sent a list of hotels with the registration confirmation and will be required to make their own reservation. Banquet ------- A reception and banquet will be held on the evening of Wednesday 6 September. Accompanying Persons -------------------- A social program will be arranged for accompanying persons. No registration fee is required. Travel and Local Arrangements ----------------------------- There is an hourly bus service from Heathrow to Cambridge (21 pounds return) and there are regular trains between Cambridge and London. Details will be sent with the registration confirmation. Contributed Posters ------------------- An abstract not exceeding one page in length will be required by 1 June 1995. Details of poster boards will be sent with the registration confirmation. Payment ------- Payment for registration and accommodation/meals should be included with the registration form. Payment may be made by cheque (in British pounds or US dollars and payable to 'Molecular Quantum Mechanics') or by credit card. Correspondence -------------- All correspondence concerning the conference should be addressed to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Phone +44 223 336384 Fax +44 223 336362 E-Mail nobes@theor.ch.cam.ac.uk ____________________________________________________________________ Molecular Quantum Mechanics: Methods and Applications Registration Form Please type or print and return to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Fax +44 223 336362 Last name: ______________________________________________________ First name: _____________________________________________________ Mailing address: ________________________________________________ __________________________________________________________________ __________________________________________________________________ Telephone: ______________________________________________________ Fax: ____________________________________________________________ E-mail address: _________________________________________________ Name to appear on badge: ________________________________________ Affiliation to appear on badge: _________________________________ Do you wish to present a poster? Yes/No If so, please give a title: _____________________________________ __________________________________________________________________ (An abstract not exceeding one page in length should be sent by 1 June 1995.) Registration fee (before 1 March 1995) 100 pounds or $150 Registration fee (before 1 June 1995) 150 pounds or $225 Registration fee (after 1 June 1995) 200 pounds or $300 ______ Accommodation at St Catharine's (inclusive of meals) Single room @ 200 pounds or $300 ______ Two adjacent rooms @ 400 pounds or $600 ______ Meal packages (not applicable for residents of St Catharine's) @ 100 pounds or $150 ______ Total Payable ______ Dietary restrictions/special requirements: ______________________ __________________________________________________________________ I am paying by (please circle) Cheque Mastercard Visa Cheques (in British pounds or US dollars) should be made payable to Molecular Quantum Mechanics If paying by credit card: Name of cardholder __________________________ Expiry date ________ Card number _________________________________ Amount ________ pounds From D.Winkler@chem.csiro.au Wed Sep 14 06:20:41 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.9/930601.1506) id CAA19251; Wed, 14 Sep 1994 02:20:39 -0400 Received: from chem.csiro.au (mac-40143.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA25796 (5.67b/IDA-1.5 for chemistry@ccl.net); Wed, 14 Sep 1994 16:17:19 +1000 Date: Wed, 14 Sep 94 16:20:15 EST From: "Dr. Dave Winkler" Subject: International MGMS molecular design meeting-Australia To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net, anchodd@tasman.cc.utas.edu.au, aschin-list@nuscc.nus.sg X-Mailer: LeeMail 2.0.4 Message-Id: Status: RO JOINT MGMS AND RACI MOLECULAR DESIGN MEETING 1995 The 14th Annual Conference of the Molecular Graphics and Modelling Society "M O L E C U L A R D E S I G N D O W N U N D E R" in conjunction with the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI) 27 August - 1 September 1995 Daydream Island, Great Barrier Reef, Queensland Australia. FIRST ANNOUNCEMENT AND CALL FOR PAPERS Proposed Scientific Program --------------------------- Technology 1: Chemical Similarity and Biological Diversity Molecular design concentrates on chemical similarity while discovery of new bioactive entities focuses on biological diversity. How do we measure similarity? How do we design diversity? How do we handle these issues at the macromolecular level? Technology 2: Molecular Dynamics - Deciphering the Data Molecular dynamics similations generate an abundance of data, particularly when used as a conformational search tool. How do we analyse the output to reduce the data to a manageable amount? How do we know when we have adequately searched conformational space? How should we interpret MD data? Technology 3: Neural Nets and Fuzzy Sets Neural nets, fuzzy sets, rough sets and genetic algorithms are novel numerical techniques that have important applications in molecular design. What can we do with these methods and how do we develop them to assist in the design of biologically active molecules? What are the pitfalls, how valid are the results and how do they compare with the more traditional methods? How do they relate to molecular graphics and modelling? Technology 4: Virtual Reality and de novo Design - Convergent or Divergent Technologies Virtual reality offers the prospect of flying a drug molecule into a receptor, receiving subjective feedback, and objective thermodynamic data as we go. De novo design promises the ability to feed three dimensional receptor information into a computer, and get the prefect drug structure in return. Will either method live up to our expectations? What is the right combination? Target Area 1: Harnessing the Potential of Natural Products. Toxins from terrestrial and marine organisms are the most biologically active chemicals known. What are the structure-function relationships of toxins from snakes, spiders, scorpions, shells etc? How can we harness the therapeutic potential of these molecules using molecular design? Target Area 2: Macromolecular Assemblies: the Supermodels of Molecular Design. Many biological systems (replication complexes, protein folding factors) function as huge protein assemblies while other systems (immune proteins, G-protein coupled receptors) rely on proteins that are capable of forming specific, tight interactions with a variety of other macromolecules. Can we successfully model these multiple interactions with currently available methods? Target Area 3: The Future of Peptidomimetics Mimicking peptides is a favourite chemical ploy for designing stable, active biomolecules using protein or peptide starting points. What are the results so far? What are the best molecular modelling methods for producing useful peptidomimetics? Target Area 4: Glycoproteins and Glycobiology - New Wave Pharmaceuticals. Carbohydrates serve as recognition sites for viruses, bacteria, lectins, hormones and antibodies, yet they have long been neglected as drug targets. Recent advances in glycotechnology have changed all this. Can currently available molecular modelling methods cope with sugars? CONFERENCE SECRETARIAT (REGISTRATION INFORMATION ETC): ORGANIZERS AUSTRALIA PO BOX 1237 MILTON QLD 4064 AUSTRALIA PHONE +61-7-369 7866 FAX +61-7-367 1471 Further information can also be obtained from: Ruth Drinkwater, University of Queensland, (R.Drinkwater@mailbox.uq.oz.au) or Prof Peter Andrews, Chairman (p.andrews@mailbox.uq.oz.au) __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From donna@tc.cornell.edu Mon Sep 19 15:05:42 1994 Received: from theory.tc.cornell.edu for donna@tc.cornell.edu by www.ccl.net (8.6.9/930601.1506) id LAA09498; Mon, 19 Sep 1994 11:00:55 -0400 Received: from [128.253.132.110] ([128.253.132.110]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id KAA14227; Mon, 19 Sep 1994 10:56:11 -0400 Message-Id: <199409191456.KAA14227@theory.tc.cornell.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Sep 1994 10:54:46 -0500 To: (Recipient list suppressed) From: donna@TC.Cornell.EDU (Donna Smith) Subject: REPOST Symposium, Computation in Biophysical Chemistry Status: RO ****************************************** CORNELL THEORY CENTER SYMPOSIUM COMPUTATION IN BIOPHYSICAL CHEMISTRY BIOTECHNOLOGY BUILDING, CORNELL UNIVERSITY OCTOBER 25 - 26, 1994 ****************************************** ABSTRACT: The Cornell Theory Center announces the second in its series of symposia featuring research related to its Parallel Processing Resource for Biomedical Scientists. The Computation in Biophysical Chemistry Symposium will feature an international roster of speakers, and include a poster session and video theatre. WHO WE ARE: The Cornell Theory Center is a national high performance computing and communications resource, as well as an interdisciplinary research center located at Cornell University in Ithaca, NY. The National Institutes of Health awarded funding to the Cornell Theory Center in 1992 to create a resource that applies expertise in parallel computation and algorithm development to biomedical applications. AGENDA: Program Moderator - Marcy Rosenkrantz, Cornell Theory Center Tuesday, October 25, 1994, 8:00 a.m. registration and coffee Welcome Malvin H. Kalos Cornell Theory Center 3D Structure/Function Studies of Acetylcholinesterase Joel L. Sussman Weizmann Institute of Science, Israel and Brookhaven National Lab A Computational Perspective on Protein Dynamics in Biological Mechanisms of Signal Decoding and Transduction Harel Weinstein Mount Sinai School of Medicine of the City University of New York Applications of Computational Techniques for Protein Structure Analysis by NMR Spectroscopy and Homology Modeling Gaetano T. Montelione Rutgers University Continuation-based Global Optimization for Molecular Conformation and Protein Folding Zhijun Wu Argonne National Laboratory Reaction Path Studies of Biological Molecules Ron Elber The Hebrew University, Israel and the University of Illinois at Chicago Topic to be announced Jacob Pacansky IBM Corporation Wednesday, October 26, 1994 Theoretical Aspects of Protein Folding Harold A. Scheraga Cornell University Topic to be announced Michael Teter Corning, Inc. A Hierarchical Approach to the Prediction of Protein Structure and Dynamics Jeffrey Skolnick The Scripps Research Institute On the Effect of Long-range Interactions on Protein Structure, Specificity, and Ligand Binding Free Energies Arnold T. Hagler Biosym Technologies, Inc. Adjourn at noon. POSTER SESSION/VIDEO THEATRE: To apply for a poster session and/or video theatre presentation, please send abstract of research to Linda Callahan at cal@tc.cornell.edu by September 23, 1994. HOTEL ACCOMMODATIONS Blocks of rooms have been reserved at the following hotels: Collegetown Motor Lodge 312 College Avenue Ithaca, NY 14850-4624 phone: 607-273-3542 email: reservations@c-town.com rates: $56 - 69 per night Sheraton Inn One Sheraton Drive Triphammer Road and Route 13 Ithaca, NY 14850 phone: 607-257-2000 rate: $65 - 73 per night REGISTRATION: To register, return the form below to donna@tc.cornell.edu Detach here ------------------------------------------------------------------------------- COMPUTATION IN BIOPHYSICAL CHEMISTRY SYMPOSIUM Name: Title: Organization: Address: City/State/Zip/Country: Phone/Fax: Email: Donna Smith Conference Coordinator Cornell Theory Center 422 Eng. and Theory Center Bldg. Ithaca, NY 14853 607-254-8614 (deadline October 14,1994) Donna Smith Conference Coordinator Cornell Theory Center Eng. and Theory Center Bldg. Ithaca, NY 14853 607-254-8614 donna@tc.cornell.edu From jerzy@tiger.jsums.edu Fri Sep 16 16:04:21 1994 Received: from tiger.jsums.edu for jerzy@tiger.jsums.edu by www.ccl.net (8.6.9/930601.1506) id MAA08275; Fri, 16 Sep 1994 12:04:17 -0400 Received: by tiger.jsums.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA27731; Fri, 16 Sep 94 11:06:16 -0500 Date: Fri, 16 Sep 94 11:06:16 -0500 From: jerzy@tiger.jsums.edu (Leszczynski) Message-Id: <9409161606.AA27731@tiger.jsums.edu> To: chemistry@ccl.net Subject: Conference on Current Trends in Computational Chemistry Status: RO SECOND ANNOUNCEMENT Dear Colleague: We are pleased to announce the 3rd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University 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 in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 11 & 12, 1994. 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 and poster presentations are 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. Original scientific contributions will be published in the special issue of the international journal "STRUCTURAL CHEMISTRY". The manuscripts should be submitted in triplicate upon the arrival at the registration desk. The submitted papers will follow the regular refereeing procedure. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for abstract submission is September 30, 1994. Sincerely, Jerzy Leszczynski 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. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. Tentative Schedule of Invited Presentations Dr. Cary F. Chabalowski US Army Ballistic Research Laboratory Ab Initio Quantum chemical Predictions of Electronic and Vibrational Spectra in Molecules. Prof. Jerzy Cioslowski Florida State University Rigorous Analysis of Electronic Wavefunctions and its Applications to Chemical Problems. Prof. Gernot Frenking Universitat Marburg, Germany Quantum Mechanical ab initio Calculation of Transition Metal Complexes. Prof. Lionel Goodman Rutgers University Getting the Shape of Internal Potential Surface Right. Dr. Tom Halgren Merck Research Lab. The Merck Molecular Force Field: Extension, Completion and Validation. Prof. Nicholas C. Handy University of Chemical Laboratory, UK Advances in Computational Chemistry. Prof. Istvan Hargittai Technical University of Budapest Hungary Symmetry: Incomputable Beauty Prof. Eluvathingal D. Jemmis University of Hyderabad, India A Covalent Way to Stuff Fullerenes. Prof. Peter Kollman University of California Molecular Dynamics on Free Energy Current on Complex Molecular System. Prof. Keiji Morokuma Emory University Theoretical Study at the PES for Chemical Reactions. Prof. Josef Michl University of Colorado Conformational Effects on Sigma Conjugation. Prof. Steve Scheiner Southern Illinois University Elucidation of the Principles of Proton Transfer Reactions. Prof. Per Siegbahn University of Stockholm, Sweden Quantum chemical high accuracy studies of transition metal systems Prof. Kenneth B. Wiberg Yale University Solvent Effects: a Comparison of Experiment and Theory. Registration form: 3rd Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 11 & 12, 1994, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 3. If you wish to present a poster, please indicate the title below. All abstracts are due September 30, 1994 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 4. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : JACKSON STATE UNIVERSITY, Department of Chemistry, in accord with the fee structure listed below. Registration fee before September 20, 1994, $120.00 $------- Registration fee thereafter, $ 170.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $55.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1994. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. From btluke@VNET.IBM.COM Mon Sep 26 22:46:28 1994 Received: from VNET.IBM.COM for btluke@VNET.IBM.COM by www.ccl.net (8.6.9/930601.1506) id SAA25974; Mon, 26 Sep 1994 18:46:27 -0400 From: Message-Id: <199409262246.SAA25974@www.ccl.net> Received: from PK705VMA by VNET.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 2576; Mon, 26 Sep 94 18:46:05 EDT Date: Mon, 26 Sep 94 18:44:22 EDT To: ccl@ccl.net Subject: Final Call, Applic. of GAs Status: RO SYMPOSIUM ANNOUNCEMENT and FINAL Call for Papers Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemistry American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Purpose: This symposium will examine the applications of Genetic Algorithms (Standard, Parallel, Adaptive Parallel, Messy and Meta), Extended Genetic Searches, and/or Evolutionary Programming to any area if Computer-Aided Chemistry. This includes, but is not limited to, substructure searching, QSAR/QSPR studies, intermolecular interactions (e.g. docking simulations), conformational searches. Sponsers: This symposium is sponsered by the Computers in Chemistry Division of the American Chemical Society. I need a 150 word abstract no later than October 28, 1994. Abstract Forms can be obtained from the ACS by calling 202-872-4396. Brian T. Luke IBM Corporation, MS 078 Neighborhood Road Kingston, NY 12401 btluke@vnet.ibm.com