From zhangxd@xx1.icas.ac.cn Tue Dec 30 04:11:45 1997 Received: from xx1.icas.ac.cn for zhangxd@xx1.icas.ac.cn by www.ccl.net (8.8.3/950822.1) id DAA19986; Tue, 30 Dec 1997 03:26:54 -0500 (EST) Received: (from zhangxd@localhost) by xx1.icas.ac.cn (8.6.12/8.6.9) id QAA04516; Tue, 30 Dec 1997 16:29:42 +0800 Date: Tue, 30 Dec 1997 16:29:41 +0800 (CST) From: zhang To: Istvan Enyedy cc: chemistry@www.ccl.net Subject: Re: CCL:Summary: proton transfer in biological systems In-Reply-To: <9711181800.ZM1683@bioorg.ee.cua.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters I am interested in calculation of ET(electron transfer) in biological system. I wonder to know which program is best to perform it and where I can download freely. Thanks in advance! Happy New Year to all! Sincerly yours zhangxd From somsak@tbi.univie.ac.at Tue Dec 30 10:11:47 1997 Received: from orchidee for somsak@tbi.univie.ac.at by www.ccl.net (8.8.3/950822.1) id JAA21215; Tue, 30 Dec 1997 09:13:44 -0500 (EST) Received: from localhost (somsak@localhost) by orchidee (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id PAA07337 for ; Tue, 30 Dec 1997 15:10:19 +0100 Date: Tue, 30 Dec 1997 15:10:19 +0100 (CET) From: Somsak Tonmunphean X-Sender: somsak@orchidee Reply-To: Somsak Tonmunphean To: chemistry@www.ccl.net Subject: CoMFA with covalent drug-receptor interaction. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, Since CoMFA, Comparative Molecular Field Analysis (3D-QSAR), is based on the assumption that drug-receptor interaction is *non-covalent*, I would wonder if I apply this method to compounds that drug-receptor interaction is covalent, are meaningful results possible ?? Thank you very much in advance for your help. Yours, Somsak Tonmunphean, Ph.D. student Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 Thailand. From mariano@zeus.uncor.edu Tue Dec 30 17:11:51 1997 Received: from zeus.uncor.edu for mariano@zeus.uncor.edu by www.ccl.net (8.8.3/950822.1) id QAA22700; Tue, 30 Dec 1997 16:50:25 -0500 (EST) Received: by zeus.uncor.edu; (5.65/1.1.8.2/14May97-0516PM) id AA06105; Tue, 30 Dec 1997 18:41:04 -0400 Date: Tue, 30 Dec 1997 18:41:03 -0400 (ADT) From: "Lic. Domingo M. Vera" To: Fdo Danilo Gonzalez Nilo Cc: chemistry@www.ccl.net Subject: Re: CCL:QM on LINUX In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 23 Dec 1997, Fdo Danilo Gonzalez Nilo wrote: > Hi all, > > Does anybody know any quantum mechanic software (semiempirical, ab > initio or DFT) running on LINUX? > > I will summarize all answers!! > > Thanks a lot, > > Danilo Gonzalez N. Dear Danilo. I think that Linux will became the most popular platform for computational chemists. There are lots of software packages, free or comercial for QM calculations. You can find ampac/Mopac, GAMESS, gaussian 94 and other general purpose semiempirical or ab initio packages and also very specific ones. There are some sites where you can find pointers to scientific applications for linux. For example: - http://lem.ch.unito.it/linux/ An extensive list of scientific software (and also office suites, word processors, etc). There you can find the home sites of mopac, gaussian, gamess among others. - http://www.chem.lsu.edu/htdocs/people/crharwell/anim.htm A list of molecular visualization/animation software. - http://www.chem.ucla.edu/chempointers.html - http://www.ccl.net/ccl/search.html Happy new year Mariano D. Mariano Vera PhD. student Computational Chemistry & Electron Transfer Group. Dpt. of Organic Chemistry. Fac. Cs. Quimicas. Universidad Nacional de Cordoba. Cordoba, ARGENTINA. Voice: 54-51-334170 Fax: 54-51-333030 e-mail:mariano@zeus.uncor.edu