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 <lee@nematic.kent.edu>
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" <QSAR%INDYLLY.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
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)