From chemistry-request@ccl.net Wed Apr 24 00:48:43 1991 Date: Tue, 23 Apr 91 23:16:39 -0500 From: paithan@ecn.purdue.edu (Dilip Y Paithankar) To: CHEMISTRY@ccl.net Subject: Visualization of molecules using apE Status: R Has anyone used the visualization program apE for the display of molecules (ball model)? I am interested in displaying both stills and animations. Any pointers on how to go about doing this will be appreciated. Also, are there programs available, esp. in the public domain to do such displays on Personal Irises, Sparcs etc.? Thank you. Dilip Paithankar ---- E-Mail - paithan@ecn.purdue.edu - Internet pur-ee!paithan - UUCP From jkl@ccl.net Wed Apr 24 10:43:59 1991 Date: Wed, 24 Apr 91 09:39:46 EDT From: jkl@ccl.net Subject: Re: Visualizarioin of molecules using apE To: chemistry@ccl.net Status: R I (jkl@ccl.net) am redirecting message from chemistry-request to chemistry: >Date: 24 Apr 91 10:21:35+0200 >From: klagges@lehrstuhl-haensch.physik.uni-muenchen.dbp.de >Subject: Reply to Visualization of molecules using apE >To: chemistry-request@ccl.net Concerning availability of PD ball model visualizers: There is a program on aftp itnsg1.cineca.it, pub/sgi/graphics (or so), that reads Brookhaven Coordinate files and displays them as ball&stick or spheres. I think it will be easy to modify, because you have the source code. Cheers, Rick@vee.lrz-muenchen.de From chemistry-request@ccl.net Wed Apr 24 11:32:58 1991 Date: Wed, 24 Apr 91 08:53 EST From: "DONALD B. BOYD" Subject: update on Symp. on Mol. Design To: chemistry@ccl.net Status: R The "SYMPOSIUM ON MOLECULAR DESIGN AND MODELING" is being held at the Joint Central-Great Lakes Regional American Chemical Society Meeting, Wednesday, May 29 - Friday, May 31, 1991, Conference Center, Indiana University-Purdue University at Indianapolis (IUPUI), Indianapolis, Indiana. The following additions to the program have been made since the bitnet announcement was sent out a month ago. Additional invited speaker: __ Russell J. Bacquet, Electrostatic Contributions to Binding Affinity for the Enzyme Thymidylate Synthase and a Series of Inhibitors. (Agouron Pharmaceutical). Additional posters (for poster session Friday morning, May 31): __ Erik C. Chelius* and Wayne D. Luke , Syn/Anti Regiocontrol in Aldimines - An Ab Initio Study. (Eli Lilly & Company). __ David K. Clawson, Richard W. Schevitz , Jean-Pierre Wery, Jesse L. Bobbitt, Ernest R. Dow, Gary Gamboa, Theodore Goodson, Jr., Robert B. Hermann*, Ruth M. Kramer, Don B. McClure, Edward D. Mihelich, James E. Putnam, John D. Sharp, Daniel H. Stark, Carroll E. Teeter, Michael W. Warrick, and Noel D. Jones, The Structure of Recombinant Human Rheumatoid Arthritic Synovial Fluid Phospholipase A2 at 2.2 Resolution. (Eli Lilly & Company). __ Keith Davies, Deborah Dunn*, and Roger Upton, An Algorithm to generate 3D Structures from 2D Connection Tables. (Chemical Design). __ Ruth Pachter*, Timothy J. Bunning, and W. Wade Adams, Molecular Modeling and X-Ray Scattering from Cyclic Siloxane-Based Liquid Crystals. (Wright-Patterson). __ Ruth Pachter*, Russ B. Altman, Cheryl H. Arrowsmith, Jerzy Czaplicki, and Oleg Jardetsky,Validation and Application of the Double Iterated Kalman Filter Technique to Structure Determination of Proteins from NMR Data. (Wright-Patterson). __ Shi-Yi Yue*, Z. Szewczuk, J. DiMaio, E. O. Purisima, F. Ni and Y. Konishi, Characterization of the Interactions of a Bifunctional Inhibitor with alpha-Thrombin by Molecular Modelling and Peptide Synthesis. (Biotechnology Research Institute, Montreal). __ Adrian E. Roitberg* and Ron Elber, Enhanced Sampling of Side Chain Conformations in Peptides and Proteins: A Combined LES/Simulated Annealing Method. (University of Illinois at Chicago). __ Philip Kym*, Rajgopal Srinivasan, John A. Katzenellenbogen, and Michael J. Sofia, Monte Carlo and Molecular Dynamics on Substance P Antagonists. (University of Illinois at Urbana-Champaign). __ Connor McGrath*, Rick Gussio, Louis Henderson, and Larry Arthur, An HIV-1 gag p7-RNA Complex Model through Molecular Dynamics. (National Cancer Institute). __ Rick Gussio*, Connor McGrath, and Jih-Hsiang Chen, Electrostatic Evaluation of 4,5-alpha-Epoxymorphinan Pseudoreceptor Complexes. (National Cancer Institute). _ Michael B. Bass* and Rick L. Ornstein, Mutations Designed to Affect the Product Specificity of Cytochrome P-450cam as Studied by Molecular Dynamics Simulations. (Battelle Pacific Northwest). __ Leonore A. Findsen*, Apryle L. Griffith, and Kari J. Seger, Analysis of Conformations of Pentacyclic Pirenzepine Derivatives. (University of Toledo, College of Pharmacy). (The paper by D. Eric Walters, J. Chris Culberson, Darold L. Madigan, and George W. Muller on "Application of Molecular Modeling to the Design of New High-Potency Sweeteners" is withdrawn.) In addition to the "SYMPOSIUM ON MOLECULAR DESIGN AND MODELING", the Joint Central-Great Lakes Regional ACS Meeting will have a number of other symposia of interest to the computational community. The full program is in the April 1 issue of "Chemical and Engineering News". A partial list of these participants includes: Joseph Augspurger, Rodney Bartlett, David Bishop, Steven Bryn, Carl David, Ernest Davidson, Roger DeKock, Guy Dodson, Michael Dupuis, Clifford Dykstra, Irving Epstein, James Harrison, Barry Honig, John Katzenellenbogen, Bernard Kirtman, Raima Larter, David Malik, Daniel Pasto, Russell Pitzer, Julius Rebek, Steve Scheiner, Klaus Schulten, Larry Steinrauf, Donald Williams, and Peter Wolynes. Registration and housing information can be obtained from Dr. Lee Bobbitt, telephone (317) 276-4656, bitnet rx15481@indylly. From: BOYD DONALD B (MCVAX0::QSAR) To: VMS MAIL ADDRESSEE (BITNET::"chemistry@ccl.net") cc: BOYD DONALD B (MCVAX0::QSAR)