From chemistry-request@ccl.net Thu Oct 3 02:32:45 1991 Date: Wed, 2 Oct 91 23:22:32 PDT From: david@IRIS.CLAREMONT.EDU (D. Hoekman) Subject: Looking for STERIMOL program To: chemistry@ccl.net Status: R Someone in our group recently came across a reference to the STERIMOL program, which calculates values for steric effects, suitable for QSAR analysis. I've looked at the programs available for FTP at OSC, and elsewhere, and tried an Archie lookup, with no luck. Does anyone know where this program might be obtained, or how to contact any of the authors (via email)? The reference to the program's authors: A. Verloop, W. Hoogenstaraten, J. Tipker Drug Design 7,165(1976) Thanks for any help in this matter. David Hoekman MedChem, Pomona College david@iris.claremont.edu From chemistry-request@ccl.net Thu Oct 3 03:22:42 1991 Date: Thu, 3 Oct 91 02:15 CST From: "JORGE M. SEMINARIO" Subject: supercritical fluids To: chemistry@ccl.net Status: R Hello, We are interested in doing calculations on supercritical fluids. We are particularly interested in the intermolecular potentials for solvent-solvent and solvent-solute interactions in the critical and supercritical regions. I would appreciate if somebody can send me any related information. In addition I would also appreciate to have info on the behavior of molecules in the supercritical region and about calculations performed at any level of theory. I got almost none information during a library search. Please answer to me (in any way) or to the network. I will be very glad to summarize the answers. Thanks in advance, --------------------------------------------------------------- Jorge M Seminario Bitnet%"jsmcm@uno" Department of Chemistry Internet%"jsmcm@uno.edu" University of New Orleans TEL: 504-286-7216 New Orleans, LA 70148 FAX: 504-286-6860 --------------------------------------------------------------- From chemistry-request@ccl.net Thu Oct 3 03:52:22 1991 Date: Thu, 3 Oct 91 08:46 MET From: Rob Hooft Subject: Producing Slides To: chemistry@ccl.net Status: R Our SGI workstation is equipped with a AGFA MATRIX model 6564 color graphic recorder. This is a box, on the table next to the workstation, which is inserted in the RED/GREEN/BLUE lines to the workstation screen. Making a slide is possible from software on the workstation, or by pressing a button on the unit itself. Slides are taken using a normal camera, which is attached to the unit. It takes about 5 seconds. The unit can be adjusted to accomodate different color sensitivities of films of different manufacturers. Quality is good. Price was about fl. 40,000, which is about $20,000. -- Rob Hooft, Department of Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, University of Utrecht, The Netherlands From chemistry-request@ccl.net Thu Oct 3 13:08:10 1991 Date: Thu, 3 Oct 1991 11:56 EST From: Greg Durst Subject: RE:Looking for STERIMOL program To: chemistry@ccl.net Status: R Sterimol can now be obtained from QCPE in Bloomington,IN. They are distributing a PC version that also includes the original source code that will run on a Vax, so you have choices. The program number is QCMP-093 (comes on PC disk). Greg Durst DowElanco From: DURST GREGORY L (MCVAX0::PWX5068) To: VMS MAIL ADDRESSEE (IN::"chemistry@ccl.net") cc: DURST GREGORY L (MCVAX0::PWX5068) From chemistry-request@ccl.net Thu Oct 3 15:44:25 1991 Date: Thu, 3 Oct 91 15:03:40 EDT From: root@osiris.rti.org (Super-User) To: sybyl@quant.chem.rpi.edu, CHEMISTRY@ccl.net Subject: protein-small molecule interactions Status: R I am looking for quantitative ways to evaluate the interaction of a small molecule with a protein (like a drug in a receptor). I know a single point energy calculation is not very useful. How do people rate potential inhibitors designed by fitting to a receptor model? How do you quantitate "a good fit" or "a bad fit" ? Any ideas/references appreciated. Please reply directly to me. I'll compile a summary if anyone else is interested. Thanks in advance... Lisa %%%%%%%%%%%%%%%%%%%%% balbes@osiris.rti.org %%%% standard disclaimer %%%%%%%%%% Lisa M. Balbes, Ph.D. Research Triangle Institute Life would be boring without problems. P. O. Box 12194 919-541-6563 Research Triangle Park, NC 27709-2194 919-541-6767 xt 6563 (Msgs 24 hr) From chemistry-request@ccl.net Thu Oct 3 17:37:47 1991 Date: Thu, 3 Oct 91 15:33 MST From: CHERRY%howard@msscc.med.utah.edu Subject: FTPable molecular mechanics programs? To: CHEMISTRY@ccl.net Status: R I'd like to make some energy contour maps for phi/psi rotations in peptides (Ramachandran-like plots but with calculated energys; I know that these are published, but I'd like to look at the interactions of 2 side-chains). Does anyone know of FTPable (or otherwise free) molecular mechanics programs which would do the trick? Thanks, Josh From jkl@ccl.net Thu Oct 3 17:56:59 1991 Date: Thu, 3 Oct 91 17:56:57 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Re: Photo from the screen and Sybyl List Status: R Forwarding, forwarding...(jkl@ccl.net) ---------- Begin Forwarded Message ---------- >From tripos!jupiter!kathy@uunet.UU.NET Thu Oct 3 17:46:09 1991 Date: Thu, 3 Oct 91 18:12:39 GMT From: tripos!jupiter!kathy@uunet.UU.NET (Kathy Clark Jupiter1) To: uunet!ccl.net!chemistry-request@uunet.UU.NET Subject: questions posed on the net To get on the sybyl mailing list, send a message to: sybylreq@quant.chem.rpi.edu For a slide making device, we use a Focus Graphics machine. This takes photos of exactly what is on the screen. We have been very happy with the results. I think the price is about $15,000. We are a VAR for Focus Graphics so you may want to call our office in Munich and ask for more information at 89-420-990-30. Kathy Clark kathy@tripos.com ----------- End Forwarded Message -----------