From chemistry-request@server.ccl.net Fri Jun 4 05:37:13 1999 Received: from pplas.icas.ac.cn (root@pplas.icas.ac.cn [159.226.64.137]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA30693 for ; Fri, 4 Jun 1999 05:37:07 -0400 Received: from yangjy.pplas.icas.ac.cn ([159.226.86.72]) by pplas.icas.ac.cn (8.8.7/8.8.7) with SMTP id FAA00293 for ; Fri, 4 Jun 1999 05:31:05 +0800 Message-Id: <3.0.32.19990604173417.0069329c@159.226.86.106> X-Sender: ychen@159.226.86.106 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 04 Jun 1999 17:34:17 +0800 To: chemistry@ccl.net From: Yantao Chen Subject: 3D QSAR Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Sirs: I am trying to find some useful information on 3D QSAR study, especially its application in drug design and synthesis. I also want to know the popular softwares utilized in lab. If you can mail me the related materials I will greatly appreciate. Thanks a lot. Yantao Chen ********************************** Yantao Chen, Ph. D. Group 507, Institute of Chemistry Chinese Academy of Sciences P.O. Box 2709, Beijing 100080 P. R. China Fax: +86-10-62559373 Email: ychen@pplas.icas.ac.cn ********************************** From chemistry-request@server.ccl.net Fri Jun 4 09:17:14 1999 Received: from pplas.icas.ac.cn (root@pplas.icas.ac.cn [159.226.64.137]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA32762 for ; Fri, 4 Jun 1999 09:17:11 -0400 Received: from yangjy.pplas.icas.ac.cn ([159.226.86.72]) by pplas.icas.ac.cn (8.8.7/8.8.7) with SMTP id JAA02138 for ; Fri, 4 Jun 1999 09:11:19 +0800 Message-Id: <3.0.32.19990604211435.0068df8c@159.226.86.106> X-Sender: ychen@159.226.86.106 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 04 Jun 1999 21:14:35 +0800 To: chemistry@ccl.net From: Yantao Chen Subject: noncovalent interaction Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Sirs: Are there any experts who can give me some useful information on the noncovalent interaction between protein and drug, including the characterization methods used in the spectral elucidation? Thank you. Yours Yantao Chen ********************************** Yantao Chen, Ph. D. Group 507, Institute of Chemistry Chinese Academy of Sciences P.O. Box 2709, Beijing 100080 P. R. China Fax: +86-10-62559373 Email: ychen@pplas.icas.ac.cn ********************************** From chemistry-request@server.ccl.net Fri Jun 4 14:01:14 1999 Received: from apollo.syrres.com (apollo.syrres.com [204.168.121.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA04203 for ; Fri, 4 Jun 1999 14:01:14 -0400 Received: from pc-citra ([204.168.121.167]) by apollo.syrres.com (Netscape Messaging Server 3.62) with SMTP id 398 for ; Fri, 4 Jun 1999 13:55:23 -0400 X-Sender: citra@apollo.syrres.com X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: "mario citra" Subject: Effective diameters Date: Fri, 4 Jun 1999 13:55:23 -0400 Message-ID: <19990604175522857.AAA276.398@pc-citra> I am trying to calculate the largest, effective second largest and effective smallest diameters of molecules in a three-dimensional Cartesian coordinate system. The concept of these diameters was discussed in Schuurmann; Environ. Toxicol. Chem. 9: 417-428 (1990) and in Opperhuizen et al; Chemosphere 14: 1871-1896 (1985). Unfortunately, no method of calculating these diameters were published. Is anyone familiar with these diameters and know how to systematically calculate them? ********************************** * Regards, * * Mario J. Citra PhD * * Syracuse Research Corporation * * 6225 Running Ridge Road * * North Syracuse, New York 13212 * * * * phone 315-452-8406 * * email citra@syrres.com * ********************************** From chemistry-request@server.ccl.net Thu Jun 3 11:16:01 1999 Received: from casper.iimatercu.unam.mx (casper.iimatercu.unam.mx [132.248.12.45]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA19490 for ; Thu, 3 Jun 1999 11:15:57 -0400 Received: from casper.iimatercu.unam.mx (localhost [127.0.0.1]) by casper.iimatercu.unam.mx (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id KAA03655 for ; Thu, 3 Jun 1999 10:11:51 -0500 (CDT) Sender: lesc@casper.iimatercu.unam.mx Message-ID: <37569B37.2E7A05A7@casper.iimatercu.unam.mx> Date: Thu, 03 Jun 1999 10:11:51 -0500 From: Luis Enrique Sansores Organization: Instituto de Investigaciones en Materiales, UNAM X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: III-CISTCP web page Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit As the III-CISTCP is approaching we let you know that there is a web page for the congress http://elmer.iimatercu.unam.mx/CISTCP You will find all information available at this moment at this place. Just a word of caution, since the UNAM is going through a strike, some communications may be difficult. For this reason we have changed the early registration dead line to july 31st. Sincerely -- Luis Enrique Sansores Instituto de Investigaciones en Materiales, UNAM Apartado Postal 70-360 Mexico D.F. 01020 Mexico Tel: (52)(5) 622-4637 Fax: (52)(5) 616-1251 e-mail: sansores@servidor.unam.mx lesc@casper.iimatercu.unam.mx From chemistry-request@server.ccl.net Thu Jun 3 11:58:12 1999 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA19965 for ; Thu, 3 Jun 1999 11:58:00 -0400 Received: from qogolem (qogolem.usc.es [193.144.74.235]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id RAA22831 for ; Thu, 3 Jun 1999 17:52:09 +0200 (MET DST) Message-ID: <003401bd8f07$60f2cd70$eb4a90c1@usc.es> From: "Armando Navarro" To: Subject: NT background processes Date: Wed, 3 Jun 1998 17:50:48 +0200 Dear All: There is an easy manner to run programs as background processes under = WindowsNT4.0? I have used the telnet server from microsoft NT services for UNIX for = such purpose but the commercial version seems not to allow it. Thanks in Advance Armando Navarro V=E1zquez Departamento de quimica organica Facultade de quimica Universidade de Santiago de Compostela e-mail:qoajnv@uscmail.usc.es From chemistry-request@server.ccl.net Thu Jun 3 13:01:40 1999 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA20719 for ; Thu, 3 Jun 1999 13:01:05 -0400 Received: from qogolem (qogolem.usc.es [193.144.74.235]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id SAA25069 for ; Thu, 3 Jun 1999 18:05:39 +0200 (MET DST) Message-ID: <003d01bd8f09$43bc8d70$eb4a90c1@usc.es> From: "Armando Navarro" To: Subject: CAS activation barrier Date: Wed, 3 Jun 1998 18:04:18 +0200 Dear All: I have been computing some transition states of radical additions to alkenes. I have done CASSCF(3,3) calculations, the active space consisted of the alkene HOMO-LUMO pi orbitals and the sp3-like methyl radical SOMO. Is it correct to compute the activation energy as the difference between the above calculation minus the summation of methyl radical ROHF energy and a CAS(2,2) calculation on the alkene (with the two pi orbitals)? Armando Navarro V=E1zquez Departamento de quimica organica Facultade de quimica Universidade de Santiago de Compostela e-mail:qoajnv@uscmail.usc.es From chemistry-request@server.ccl.net Thu Jun 3 14:49:38 1999 Received: from stark.udg.es (stark.udg.es [130.206.128.61]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA21785 for ; Thu, 3 Jun 1999 14:49:37 -0400 Received: (from xavier@localhost) by stark.udg.es (950413.SGI.8.6.12/950213.SGI.AUTOCF) id TAA06967 for chemistry@ccl.net; Thu, 3 Jun 1999 19:53:12 -0200 Date: Thu, 3 Jun 1999 19:53:12 -0200 From: xavier@stark.udg.es (Xavier Fradera) Message-Id: <199906032153.TAA06967@stark.udg.es> To: chemistry@ccl.net Hi, I need to transform sybyl atom types to the atom types used by the MM2 or MM3 forces-field (or any other force-field available in the program TINKER). I need to do this automatically for a large number of molecules, so I would like to know if it is possible to obtain a table relating the atom types of sybyl and other force fields. Of course, suggestions about conversion programs that could do it are also welcome. Thanks. -- Xavier Fradera Institute of Computational Chemistry University of Girona, CATALONIA From chemistry-request@server.ccl.net Fri Jun 4 23:47:42 1999 Received: from LMSMRM ([202.127.25.133]) by server.ccl.net (8.8.7/8.8.7) with SMTP id XAA09401 for ; Fri, 4 Jun 1999 23:47:35 -0400 Received: from LMSMRM (localhost [127.0.0.1]) by LMSMRM (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id LAA01409 for ; Sat, 5 Jun 1999 11:39:06 +0900 Sender: user@iris.sipp.ac.cn Message-ID: <37588DC9.167E@iris.sipp.ac.cn> Date: Sat, 05 Jun 1999 11:39:05 +0900 From: maoxiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: question about autodock Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone: I am an new man in the CCL. Here is a question I wish you can help me. I am using AUTODOCK(ver 2.4) to dock my ligand, but I find almost all of the result of the position of ligand have bumps with the receptor. Does someone have met the problem in the work, maybe there are some mistakes in my setup. Hope to hear from you soon. With best regards, Mao Xiang ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Mao Xiang | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~