From chemistry-request@ccl.net Mon Mar 25 23:49:09 1991 Date: Mon, 25 Mar 91 22:59:28 EST From: Michael A. Lee To: chemistry@ccl.net Subject: STO Hartree-Fock Question Status: R I am looking for a Hartree-Fock code that uses Slater Type Orbitals and does molecules. I do not care how slow and old it is, I do not need it for anything big. This is the form of the wave function that I need to put into another code. So far, I have been looking up tabulated coefficients in old journals, but that is getting tiresome and restricts me to molecules other people were interested in. I would appreciate hearing about an existing code that I could port. It does not have to be well documented. I can figure out how it works on my own. Thanks, Mike Lee Kent State lee@nematic.kent.edu PS: I promise to thank the author in my next publication. From chemistry-request@ccl.net Tue Mar 26 15:44:30 1991 Date: Tue, 26 Mar 91 13:27:00 EST From: todd@sg.ab.umd.edu (Todd Tenenholz) To: chemistry@ccl.net Subject: MOPAC review articles Status: R We are trying to do some molecular simulations on a series of molecules which consist of two acridine ring structures linked by alkane chains of varying length. Since we are trying to measure the distance between the rings in our model, and use the answers to explain experimental results, we want fairly accurate measurements, (to within about 2 angstroms, at least). One of the questions we would like to awnser is whether or not molecular mechanics (ie, SYBYL) will do an adequate job on this series, or will we have to use semi-empirical methods. We are going to run MOPAC on one of these molecules, but since I am not familiar with these methods, I am not sure what to do with the results or how to interpret them. Can anyone suggest some good review articles which explain in a general fashion what the output >from MOPAC means? Thanks in advance, -------------------------------------------------------------------------------- Todd Tenenholz, Coordinator | Internet: todd@sg.ab.umd.edu | Dept. Biol. Chem. MOLECULAR GRAPHICS FACILITY | Phone: (301) 328-7165 | 660 W. Redwood St. Univ. Md. Medical School | FAX : (301) 328-8408 | Baltimore, Md 21201 -------------------------------------------------------------------------------- From chemistry-request@ccl.net Tue Mar 26 16:18:14 1991 Date: Tue, 26 Mar 91 14:39:04 -0600 From: rbw@msc.edu (Richard Walsh) To: chemistry@ccl.net, todd@sg.ab.umd.edu Subject: Re: MOPAC review articles Status: R Todd, See: 1. Chapter 2 in 'Reviews in Computational Chemistry' on 'Semiempirical Molecular Orbital Methods' author Dr. James Stewart. 2. 'Mopac: A Semi-empirical Molecular Orbital Program' from the Journal of Computer-Aided Molecular Design Vol.4 #1 Richard Walsh Minnesota Supercomputer Center, Inc. From chemistry-request@ccl.net Tue Mar 26 16:45:40 1991 From: chasman@ATHENA.MIT.EDU To: chemistry@ccl.net Subject: Q(uantum) C(hemistry) P(rogram) E(xchange) Date: Tue, 26 Mar 91 15:59:40 EST Status: R Dear All: Could somebody tell me where to get ahold of the QCPE software ? Does anybody know of FTP-able sources ? Thanks in advance --David Chasman From chemistry-request@ccl.net Tue Mar 26 18:07:22 1991 Date: Tue, 26 Mar 91 16:10 EST From: "DONALD B. BOYD" Subject: Symp. on Molecular Design & Modeling To: chemistry@ccl.net Status: R The number of scientists asking if they can participate in the "SYMPOSIUM ON MOLECULAR DESIGN AND MODELING" continues to grow. The answer is definitely yes. Your participation is cordially invited. The symposium is being held as part of the Joint Central-Great Lakes Regional American Chemical Society Meeting, Wednesday, May 29 - Friday, May 31, 1991, at Indiana University-Purdue University at Indianapolis (IUPUI), Indianapolis, Indiana. Registration and housing information is being published in the "Chemical and Engineering News" in early April. If you would like to present a poster, please send me your abstract on an official ACS abstract form. Dr. Donald B. Boyd, Chairman Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285-1513. Telephone (317) 276-4232 qsar@indylly The program follows. -------------------------------------------------------------------- Wednesday morning, May 29 Donald B. Boyd (Eli Lilly & Company), Presiding. Mark G. Bures and J. Erickson, Discovery of Novel Non-Peptidic Inhibitors of HIV-1 Protease by Three-Dimensional Fingerprint Analysis. (Abbott Laboratories). B. Vernon Cheney and M. W. Schulz, Models of the Catalytic Mechanism of Aspartic Proteinase. (The Upjohn Company). D. Eric Walters, J. Chris Culberson, Darold L. Madigan, and George W. Muller, Application of Molecular Modeling to the Design of New High-Potency Sweeteners. (The NutraSweet Company). Bobby L. Barnett and Cathleen B. Turner, Free Energy Perturbation Technique (FEPT) Applied to Subtilisin BPN' Stability. (Proctor and Gamble Company). Wednesday afternoon, May 29 Max M. Marsh (Indiana University), Presiding. John M. Stewart, John R. Cann, Michael J. Corey, Karl W. Hahn, and Wieslaw A. Klis, Design and Synthesis of Helizyme Enzymes. (University of Colorado Medical School). David G. Gorenstein, Robert Meadows, and Edward Nikonowicz, Just How Accurate Are Structures Derived from NOESY Distance Restrained Molecular Dynamics? The Morass of a Solution. (Purdue University). Kenneth M. Merz, Jr., Molecular Design Using Free Energy Perturbation Techniques. (The Pennsylvania State University). James P. Sluka, Douglas Johnson, M. Whittler, Allen Kline, J. Pawlak, Robert Archer, Richard Justice, and Michael Chaney, Mechanisms of Inhibition of the Peptidyl-Prolyl Isomerase FKbp. (Eli Lilly & Company). Carol Beth Post and J. W. Burgner, Conformational Flexibility of Bound Ligands. (Purdue University). Thursday morning, May 30 Robert B. Hermann (Eli Lilly & Company), Presiding. Donald B. Boyd and John D. Snoddy, Lactam Antibiotics and Supercomputer Simulations on Their Targets. (Eli Lilly & Company). Konrad F. Koehler, A. F. Gasiecki, S. W. Kramer, R. L. Shone, P. W. Collins, H. Tsai, and R. Bianchi, Construction of Prostaglandin Receptor Models and Their Application to the Design of Side Effect Free Enisoprost Analogs. (Searle R&D). Kurt Enslein, Toxicity Prediction by Structure-Activity Relationships. (Health Designs). Subhash C. Basak and Gerald J. Niemi, Use of Orthogonal Nonempirical Parameters in QSAR. (University of Minnesota, Duluth). Thursday afternoon, May 30 Matthew Clark (Tripos Associates), Presiding. C. F. Bigge, C. Humblet, G. Johnson, T. Malone, and Daniel F. Ortwine, Development of NMDA Agonist and Competitive Antagonist Pharmacophore Models. Design of Novel Antagonists. (Parke-Davis/Warner-Lambert). Ryszard Czerminski, Wieslaw Nowak, Chyung Choi, and Ron Elber, Reaction Path Studies of Conformational Transition in Biological Molecules. (University of Illinois at Chicago). Michael D. Mullican, Daniel F. Ortwine, David T. Connor, Roderick J. Sorenson, and Paul C. Unangst, Development and Utilization of a Pharmacophore Model for Inhibitors of Histamine Release from Anti-IgE Stimulated Human Basophils. (Parke-Davis/Warner-Lambert). David J. Heisterberg, Jan K. Labanowski, and Charlie F. Bender, Visualization Techniques for Electronic Structure. (Ohio Supercomputer Center). Kevin E. Gilbert, J. J. Gajewski, and T. W. Kreek, Applications of PCMODEL in Modeling Organometallics (Indiana University). Friday morning, May 31 Alice Chung-Phillips (Miami University), Presiding. Alice Chung-Phillips, Torsional Energy Levels and Wave Functions. (Miami University). Jan K. Labanowski, Ronald A. Hill, David J. Heisterberg, Duane D. Miller, and Jan W. Andzelm, Hydrogen Bonding and Proton Affinities Calculated by Ab Initio and Density Functional Approaches. (Ohio Supercomputer Center). Joseph Casanova, Mohammad Shafi'l, and Praveena Devi, Integrated Molecular Modeling,. Pyramidalized Tricyclic Olefins. (California State University, Los Angeles). Mark Lipton, Asymmetric Synthesis of L-Glucose via Macrocyclic Conformational Control. (Purdue University). D. B. Boyd, Tools for Quantitative Structure-Activity Relationship Analysis: The Substituent Parameter Database and Software for Predicting Lipophilicity. (Eli Lilly & Company). James H. Wikel, Michael L. Denney, Ken Kurz, Bradley W. Main, R. A. Moore, and Tommy Smith, QSAR of Dihydropyridines as Slow Calcium Channel Blockers. (Eli Lilly & Company). C. M. Venkatachalam, Mary Dygert, and Rudolph Potenzone, Jr., Molecular Similarity: A New Approach to Molecular Superposition. (Polygen). Jean A. Chmielewski, Stabilized Helix-Turn-Helix, DNA Binding Peptides. (Purdue University). K. Kuhler and M. R. Hoffmann, A Theoretical Study of Low-Lying States of Aminonitrene, Phosphinonitrene, and Phosphinocarbene. (Notre Dame). Jon A. Erickson and Scott D. Kahn, On the Relative Rates of Thermal Syn Eliminations. (University of Illinois). Michael S. Allen, T. J. Hagen, K. Koehler, and James M. Cook, COMFA Approach to the Benzodiazepine Receptor Inverse Agonist Site. (University of Wisconsin, Milwaukee). Hernando Diaz-Arauzo, Phil Skolnick, and James M. Cook, The Agonist Pharmacophore of the Benzodiazepine Receptor. (University of Wisconsin, Milwaukee). Friday afternoon, May 31 James T. Metz (Eli Lilly & Company), Presiding. Charles W. Ulmer II and Douglas A. Smith, Effects of Substituents in the 3-Position on the Pentadienyl Cation Electrocyclization. (University of Toledo). Valentine J. Klimkowski, Paul L. Ornstein, Robert B. Hermann, and Dennis M. Zimmerman, Characterization of the Structural Relationships among Various Novel Competitive NMDA Antagonists. (Eli Lilly & Company). Michael O. Chaney, Douglas W. Johnson, and James P. Sluka, Use of Molecular Mechanics to Derive a Structure for the Trans Isomer of the Immunosuppressant FK506. (Eli Lilly & Company). R. H. Batt, Computer Graphics Display of Molecular Orbitals. (Kenyon College). Joseph E. Bitar and Douglas A. Smith, Theoretical Studies of Aromatic Nitrenium Ions. (University of Toledo). Charles W. Ulmer II and Douglas A. Smith, Ab Initio Studies of the Nazarov Cyclization: The Effect of beta Silyl and beta Methyl Groups. (University of Toledo). S. Vijayakumar and Douglas A. Smith, Intramolecular Hydrogen Bonding in Simple Triamides by Molecular Modeling. (University of Toledo). J. Yang and Ken Lipkowitz, Modeling the Enantioselective Binding of Tryptophan to alpha-Cyclodextrin. (IUPUI). From: BOYD DONALD B (MCVAX0::QSAR) To: VMS MAIL ADDRESSEE (BITNET::"chemistry@ccl.net") cc: BOYD DONALD B (MCVAX0::QSAR)