From chemistry-request@ccl.net Tue Jun 2 12:02:29 1992 Date: 02 Jun 1992 09:16:02 -0500 (EST) From: "DONALD B. BOYD" Subject: Resource for molecular modeling To: chemistry@ccl.net Status: R Regarding the recent solicitation from a commercial group for information to compile into a "Computational Chemistry Yellow Pages", which they wish to sell, the readers of this bulletin board will be interested to know that a similar resource already exists. Each volume of the book series REVIEWS IN COMPUTATIONAL CHEMISTRY includes an appendix which is a compendium of software and other services of interest to computational chemists. The compilation in Volume 2 was 17 pages long and is the most complete compilation currently available. The compilations on Volumes 3 and 4, which are in press, will double the amount of information provided. Addresses, telephone and FAX numbers, and e-mail addresses for sources of programs and services are provided. Most libraries currently subscribe to REVIEWS IN COMPUTATIONAL CHEMISTRY. It is published by VCH (the same publisher that produces Angewandte Chemie). The volumes of REVIEWS IN COMPUTATIONAL CHEMISTRY also contain reviews and tutorials written to be of interest to both new users and experienced researchers. Dr. Donald B. Boyd (boyd_donald_b@lilly.com), Professor Ken B. Lipkowitz (ipjz100@indyvax.iupui.edu), Co-Editors. From: BOYD DONALD B (MCVAX0::QSAR) To: VMS MAIL ADDRESSEE (INT::"chemistry@ccl.net") cc: BOYD DONALD B (MCVAX0::QSAR) From chemistry-request@ccl.net Tue Jun 2 12:11:11 1992 Date: 02 Jun 92 16:50:54+0100 From: Yves chapron Subject: Chemistry calculation of multicompounds in solution To: chemistry@ccl.net Status: R Yves CHAPRON Biophysique moleculaire & cellulaire Grenoble 2 june 92 C.E.N.G. 85 X 38041 GRENOBLE cedex FRANCE - Ph (33)76884212 Fx (33)76885487 E.M. chapron@drac.ceng.cea.fr "Chemistry calculation of multicompounds in solution" I am looking for any sofware dealing with computation of compounds' concentration in water solution. A general method with linearized equations and matrix solving technique added to a complex data bank would be very interesting. Complex and pH but not gaz and solids are needed as I am more interested in biological problems which are using; Ca, Mg, H, ATP, EGTA and so on...Temperature and ionic strength are usefull too. Who might answers me ? Thank you. chapron@drac.ceng.cea.fr From chemistry-request@ccl.net Tue Jun 2 12:58:09 1992 Date: Tue, 2 Jun 92 10:05:05 EDT From: rs0thp@wiz.br.rohmhaas.COM Subject: Future Symposia of the COMP division To: chemistry@ccl.net Status: R Dear Folks, Enclosed are the future symposia of the Computers and CHemistry division of the American Chemical Society. Please pay attention to the DEADLINES... Also, If you would like to help the COMP division, consider organizing a 'Unscheduled Symposia'. A list of interesting future symposia is collected at the end of this note. If you want to organize a particular symposium or have a different topic that you are interested in; send a note to myself (thpierce@rohmhaas.com) or to the Program Chair for the meeting that you are interested in. Thank You. Future Symposia of the Computers and Chemistry Division of the ACS Denver, March 28-April 2, 1993: Program Chair: Dr. Philip Kutzenco, American Cyanamid Co., 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060, fax -203-321-2298, (203) 321-2377- Four copies of 150 Word Abstract (Original on ACS Abstract Form) due by December 1, 1992 to respective chairmen. Solvation Models - Dr. Allen Richon,Molecular Solutions, Inc. P.O. Box 32101, St. Louis. MO 63132 Tel: (314) 567-3927 fax: (314) 997-6760 Computational Analytical Chemistry - Prof. Gary Small, Dept. of Chemistry, Ohio University, Athens, Ohio 45701-2979 (614)-593-1748 Fax (614)-593-0148 small@helios.phy.ohiou.edu & Dr. Mark Schure, Rohm and Haas, 727 Norristown Rd., Spring House, PA 19477 (215)-641-7854 - rs0ums@rohmhaas.com- cosponsored by Analytical Chemistry Division. NMR Calculation and Simulation - Dr. Angela M. Gronenborn, Laboratory of Chemical Physics, Building 2, Rm 123, N. I. H., Bethesda MD 20892 - 301-496-0782 gronenbo@nihklmb, gronenbo@vger.niddk.nih.gov General Computational Chemistry - Poster and Oral Sessions- Dr. Philip Kutzenco, American Cyanamid Co., 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060, fax-203-321-2298, (203) 321-2377 Related Symposia: Uses of The InterNet, Lorrin Garson, (202)-872-4600, lrg96@acs.org Chicago August 22-27 , 1993 - Program Chair: Dr. Philip Kutzenco Abstracti due by April 30, 1992 Modeling the Hydrogen Bond - Prof. Douglas Smith, University of Toledo, Toledo, OH 43606-3390 419-537-2116, fax-419-537-4033, email fax0236@uoft02.utoledo.edu Beilstein Database Symposium, Dr. Steven Heller, Building 005 Rm 337, USDA ARS BARC-W, Beltsville, MD 20705-2350. 301-504-6055 / FAX 301-504-6231, srheller@asrr.arsusda.gov QSAR, LFER, & LSER Methods, Dr. George Famini, U..S. Army Chemical Research, Development and Engineering Center, Aberdeen Proving Ground, Maryland 21010-5423 - (410)-671-2570 General Computational Chemistry - Poster and Oral Sessions- Dr. Philip Kutzenco - fax-203-321-2298, (203) 321-2377 Electronic Notebooks - cosponsored CINF - Dr. Thomas Pierce, P.O. Box 219,Bristol PA 19007, 215-785-8989 Modeling of Polymer Properties - cosponsored with PMSE-Dr. Kevin Squire, Exxon Chemical PO Box 45 Linden, NJ 07036 (908)-474-3821, Fax (908)-474-3627 & Dr. M.G. Koehler, Allied-Signal Research Center (708)-391-3396 Related Symposia: Advances in Radiopharmaceutical Drug Design, Computational Methods in Inorganic Chemistry San Diego, April 10-15 1994 - Program Chair: Dr. Angelo Rossi, T. J. Watson Research Center,, IBM Corporation. PO 218,Yorktown Heights, NY 10598-0218,914-945-3834, fax 914-945-2141, ROSSI@YKTVMV - 150 Word ACS Abstract due by December 1, 1993 General Computational Chemistry - Poster and Oral Sessions - Dr. Angelo Rossi Molecular Modeling - Dr. Richard Counts, QCPE, Creative Arts Bldg 181, Indiana University, Bloomington, IN 47405 (812) 855-4784, fax-812-855-5539 Similarity Searching - cosponsored with CINF, Dr. Guenter Grethe, Molecular Design, Ltd., 2132 Farallon, San Leandro CA 94501 Scientific Visualization, Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210 -(614)-447-3600 ext 3192 - kpc23@cas.org Practical Application of Computer-Aided Molecular Design (CAMD), Dr. Charles Reynolds, (215)-283-2315, Rohm and Haas, 727 Norristown Rd., Spring House, PA 19477 - rs0chr@rohmhaas.com Future Symposia-unscheduled Washington D.C. August 21-26 1994 - Anaheim 4/2/95 - 4/7/95 - Chicago 8/20/95 - 8/25/95 Women in Computational Chemistry Physical/Chemical Property Prediction Graph Theory Density Functional Applications of Chemical Systems Reactive Molecular Dynamics Modeling of Membranes and Films Modeling Polymer Emulsions Modeling Protein Folding - Fact or Fiction? Computational Chemistry Education Non-Traditional Modeling Frugal Chemist's Software Material Simulation and Property Calculation Atmospheric Modeling Environmental Modeling Computational Chemistry Education Multi-media Visualization of Scientific Applications Application of Parallel Processing to Chemical Problems Artificial Intelligence Applications in Modelling Sincerely, Thomas Pierce, thpierce@rohmhaas.com or rs0thp@rohvm1 Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." From chemistry-request@ccl.net Tue Jun 2 17:01:34 1992 Date: 2 June 1992 14:01:26 CDT From: Bob Goldstein 6-6664 Subject: Chemistry calculation of multicompounds in solution To: chemistry@ccl.net Status: R > I am looking for any sofware dealing with computation of compounds' > concentration in water solution. A general method with linearized equations > [stuff deleted] I have written a program (and paper, Analytical Biochemistry 190:220 (1990)) that computes equilibrium concentrations for essentially any set of chemical reactions, or alternatively it will fit association constants to a set of data for any given set of chemical reactions. I don't use linearized equations, but a better (IMHO :-) ) algorithm involving interative substitution. (Actually it uses linearized equations to polish the solution). The program runs on a pc, although the source (in C) is mostly, but probably not 100%, portable. The program is available by anonymous ftp from gluon.cc.uic.edu in the /pub/equil directory. Or send me a note and I'll send you a floppy disk with manual. Also, I seem to remember that ncsa has or is building a similar product (probably with fancy graphics; mine has none). Perhaps someone from ncsa could jog my memory? Bob Goldstein From chemistry-request@ccl.net Tue Jun 2 18:49:54 1992 Date: 02 Jun 1992 17:29:29 -0400 (EDT) From: memura@stardent.chem.UTOLEDO.EDU (Mike Mura) Subject: ??gaussian-lobe program?? To: chemistry@ccl.net Status: RO Hello All, I would be very interested to know if there is an ab initio HF program which allows the use of gaussian lobe functions and which is available to me to use. I would also like to hear from anyone who has worked with these functions to learn from their experiences with them. Please mail to me at memura@stardent.chem.utoledo.edu as the topic may not be of general interest to the net. If there is a sufficient response I will post the replies that I receive to the net. Thank you Mike Michael E. Mura Postdoctoral Research Fellow Chemistry Department University of Toledo Toledo, Oh 43606 USA email: memura@stardent.chem.utoledo.edu memura@maths.tcd.ie