From gran@classic.chem.msu.su Fri Jul 18 12:07:55 1997 Received: from classic.chem.msu.su for gran@classic.chem.msu.su by www.ccl.net (8.8.3/950822.1) id LAA21481; Fri, 18 Jul 1997 11:51:38 -0400 (EDT) From: Received: from classic ( [158.250.32.143] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Fri, 18 Jul 1997 19:51:36 MSK-3MSD-4,3,5,0,7200,10,5,0,10800 Message-Id: <199706181951.3621642.7@classic.chem.msu.su> Return-receipt-to: gran@classic.chem.msu.su Date: Fri, 18 Jul 97 19:47:57 +0400 To: CHEMISTRY@www.ccl.net Subject: The PC GAMESS v. 4.1 is available X-Mailer: MR/2 Internet Cruiser Edition for OS/2 v1.27c (Unregistered) Dear PC GAMESS users, The PC GAMESS v. 4.1 is now available. See the URLs http://classic.chem.msu.su/gran/gamess/index.html http://www.msg.ameslab.gov/GAMESS/dist.pc.html Alex. A. Granovsky, Moscow State University ----------------------------------------------------------- gran@classic.chem.msu.su Fri Jul 18 19:47:00 1997 ----------------------------------------------------------- From gmercier@mail.med.upenn.edu Fri Jul 18 12:32:06 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id LAA21459; Fri, 18 Jul 1997 11:45:55 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id LAA06782 for chemistry@www.ccl.net; Fri, 18 Jul 1997 11:45:55 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199707181545.LAA06782@mail.med.upenn.edu> Subject: babel 1.6 & Windows NT Dos To: chemistry@www.ccl.net Date: Fri, 18 Jul 1997 11:45:55 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! Is there any problem running babel 1.6 under a windows nt DOS shell? I am trying to use the Babelwin interface, but upon opening the DOS shell and calling babel, babel fails to open the input file. It appears to be a problem with babel, rather than Babelwin. The harddrive format is FAT, because I also run Linux in the same PC. Thanks for any assistance. Bye -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From churca@opium.q1.fcen.uba.ar Fri Jul 18 13:07:55 1997 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id MAA21671; Fri, 18 Jul 1997 12:30:55 -0400 (EDT) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id NAA31257 for ; Fri, 18 Jul 1997 13:18:25 -0300 Date: Fri, 18 Jul 1997 13:18:25 -0300 (ARST) From: Ojitos To: chemistry@www.ccl.net Subject: Binding(Drug-Receptor) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi: Does anyone knows of a good termodinamic interpretation for de DG of binding of a drug with a receptor?. This would be something like: DG=DG(solvation)+DG(binding)+....... Adrian Turjanski churca@q1.fcen.uba.ar From gabriel@jg1.bchem.temple.edu Fri Jul 18 14:07:55 1997 Received: from jg1.bchem.temple.edu for gabriel@jg1.bchem.temple.edu by www.ccl.net (8.8.3/950822.1) id NAA21956; Fri, 18 Jul 1997 13:23:57 -0400 (EDT) Received: by jg1.bchem.temple.edu (931110.SGI/911001.SGI) for chemistry@www.ccl.net id AA09303; Thu, 17 Jul 97 13:37:46 -0700 Date: Thu, 17 Jul 97 13:37:46 -0700 From: gabriel@jg1.bchem.temple.edu (Dr. Jerome L. Gabriel) Message-Id: <9707172037.AA09303@jg1.bchem.temple.edu> To: chemistry@www.ccl.net Subject: Self-Consistent Ensemble Optimization Dear CCL Members, I am interested in applying the Self-Consistent Ensemble Optimization method( Christopher Lee, J. Mol. Biol. 236, 918-939, 1994) to predict the overal side chain packing for models of various mutant proteins. As I understand, the method was developed to predict the effects of point mutations on local side chain packing. I also understand that the SCEO method has been made available as part of the Look software package referred to as the program CARA. I would appreciate receiving information on either the CARA program or on other methods which could be applied to predict the effects of point mutations on local side chain packing. I appreciate you help in this matter. Thank you Jerome L. Gabriel Jerome L. Gabriel Department of Biochemistry , 407A MRB HAVE PROTEIN Temple University Medical School 3420 N. Broad Street ------- Philadelphia, PA 19140 WILL MODEL E-mail gabriel@jg1.bchem.temple.edu From smolnar@postbox.acs.ohio-state.edu Fri Jul 18 16:08:05 1997 Received: from mail3.uts.ohio-state.edu for smolnar@postbox.acs.ohio-state.edu by www.ccl.net (8.8.3/950822.1) id PAA22515; Fri, 18 Jul 1997 15:42:38 -0400 (EDT) Received: from smolnar.acs.ohio-state.edu (pleiades-26.jadeinc.com [206.30.224.191]) by mail3.uts.ohio-state.edu (8.8.6/8.8.6) with SMTP id PAA20760 for ; Fri, 18 Jul 1997 15:42:35 -0400 (EDT) Message-Id: <3.0.2.32.19970718154208.006b2e3c@pop.service.ohio-state.edu> X-Sender: smolnar@pop.service.ohio-state.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.2 (32) X-Priority: 1 (Highest) Date: Fri, 18 Jul 1997 15:42:08 -0400 To: chemistry@www.ccl.net From: "Stephen P. Molnar" Subject: CCL:babel 1.6 & Windows NT Dos Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I've been having the same problem with Win95, but hadn't gotten around to doing anything about it to this point. >X-Authentication-Warning: www.ccl.net: mail set sender to chemistry-request@www.ccl.net using -f >From: "Gustavo A. Mercier Jr" >Subject: CCL:babel 1.6 & Windows NT Dos >To: chemistry@www.ccl.net >Date: Fri, 18 Jul 1997 11:45:55 -0400 (EDT) >X-Mailer: ELM [version 2.4 PL23-upenn3.1] >Sender: Computational Chemistry List > >Hi! > >Is there any problem running babel 1.6 under a >windows nt DOS shell? > >I am trying to use the Babelwin interface, but upon opening the >DOS shell and calling babel, babel fails to open the input file. >It appears to be a problem with babel, rather than Babelwin. >The harddrive format is FAT, because I also run Linux in the >same PC. > >Thanks for any assistance. >Bye >-- > ("`-/")_.-'"``-._ >Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() >Division of Nuclear Medicine (v_,)' _ )`-.\ ``- >Dept. of Radiology _;- _,-_/ / ((,' >University of Pennsylvania ((,.-' ((,/ >3400 Spruce St. gmercier@mail.med.upenn.edu >Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: gmercier@mail.med.upenn.edu >-- Original Sender From: Address: gmercier@mail.med.upenn.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > > From rao@cupid.che.iitb.ernet.in Fri Jul 18 17:08:08 1997 Received: from iitb.ernet.in for rao@cupid.che.iitb.ernet.in by www.ccl.net (8.8.3/950822.1) id QAA22849; Fri, 18 Jul 1997 16:26:12 -0400 (EDT) Received: from cupid.che.iitb.ernet.in by iitb.ernet.in (8.6.12/IITB) id TAA09273; Fri, 18 Jul 1997 19:50:40 +0530 Received: (from rao@localhost) by cupid.che.iitb.ernet.in (8.7.5/8.7.3) id TAA15849; Fri, 18 Jul 1997 19:44:15 +0530 Date: Fri, 18 Jul 1997 19:44:15 +0530 (IST) From: Manjula Rao To: chemistry@www.ccl.net Subject: help Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII dear sir/madam, i am a research scholar in chemical engineering department, indian institute of technology ,mumbai, india. i am working on free radical generation in microorganisms,like bacteria. can you please suggest me how to make sample for the detection of free radicals by electron spin resonance spectroscopy(esr). and how to interpret results i.e esr graph interpretation. i read in some books like dean's handbook of electrochemistry, about a software package avilable for interpretation.can you please write me the address,from where i can get this package. thankingyou yours sincearly date y.manjula rao 18.7.97 e-mail address, rao@cupid.che.iitb.ernet.in ---------------------------------------------------------------------------------