From chemistry-request@server.ccl.net Mon Feb 25 07:07:31 2002 Received: from mhub2.bbsrc.ac.uk ([149.155.202.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PC7U523881 for ; Mon, 25 Feb 2002 07:07:30 -0500 Received: from exrout.cc.bbsrc.ac.uk ([149.155.100.88]) by mhub2.bbsrc.ac.uk with esmtp (Exim 3.31 #1) id 16fJsS-0006un-04 for chemistry@ccl.net; Mon, 25 Feb 2002 12:05:08 +0000 Received: from bits-exch1.bits.bbsrc.ac.uk ([149.155.108.13]) by exrout.cc.bbsrc.ac.uk with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2653.13) id FLFNQYX2; Mon, 25 Feb 2002 12:05:17 -0000 Received: by bits-exch1.bits.bbsrc.ac.uk with Internet Mail Service (5.5.2653.19) id ; Mon, 25 Feb 2002 12:05:17 -0000 Message-ID: <41773CEF2B8FD411920200508BDCDC12BE139B@bits-exch1.bits.bbsrc.ac.uk> From: "michael hanlon (BITS)" To: "'chemistry@ccl.net'" Subject: molecular docking startup Date: Mon, 25 Feb 2002 12:05:16 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" X-ECS-MailScanner-BBSRC: Found to be clean Hello all, I would be very grateful for pointers/advise etc on software/reviews/literature suitable for a newcomer to molecular docking (protein/protein/, protein/ligand). Thanks, Mike Dr. Mike Hanlon Molecular Biology Computing Support BBSRC Bioscience IT Services West Common Harpenden Herts AL5 2JE Phone: 01582 714904 Email: molbio.support@bbsrc.ac.uk Web: http://www.molbiol.bbsrc.ac.uk From chemistry-request@server.ccl.net Mon Feb 25 04:08:01 2002 Received: from sina.com ([202.108.35.238]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1P97u520963 for ; Mon, 25 Feb 2002 04:08:01 -0500 Received: (qmail 5405 invoked by uid 99); 25 Feb 2002 09:02:51 -0000 Message-ID: <20020225090251.5404.qmail@sina.com> From: t218gy To: chemistry@ccl.net Subject: About freezing coordinates in opt MIME-Version: 1.0 Date: Mon, 25 Feb 2002 17:02:51 +0800 X-Mailer: SinaMail 3.0Beta (FireToad) X-Priority: 3 Dear Sir, I now use the Gaussian98 to opt large systems,and I want to freeze some variables. Would you kindly tell me how to do?(give an example: such as H2O) Thanks. Yi Gao Nanjing Univ. P.R.China ______________________________________ =================================================================== 新浪免费电子邮箱 (http://mail.sina.com.cn) 新浪分类信息：轻松订阅，量身定制,好信息来找你! (http://classad.sina.com.cn/) From chemistry-request@server.ccl.net Sun Feb 24 13:59:51 2002 Received: from toole.uol.com.br ([200.231.206.186]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1OIxp510636 for ; Sun, 24 Feb 2002 13:59:51 -0500 Received: from uol.com.br ([200.160.246.188]) by toole.uol.com.br (8.9.1/8.9.1) with ESMTP id PAA29127 for ; Sun, 24 Feb 2002 15:55:40 -0300 (BRT) Sender: alex@toole.uol.com.br Message-ID: <3C79385C.9A8781EB@uol.com.br> Date: Sun, 24 Feb 2002 16:00:44 -0300 From: Alexander Martins X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.4.2-2 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Dual Processor ... Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, Is a dual processor Athlon more efficient than two single processors? Does somebody do a benchmark for measure the efficiency of dual boards like ASUS A7M 266-D or MSI K7D ? Thanks, Alexander. -- *************************************************************************** Alexander Martins da Silva emails: alex.msilva@uol.com.br Doutorando em F韘ico-Qu韒ica alex@chaer.iq.ufrj.br Dept. de F韘ico-Qu韒ica Phone: +55-21-2562-7179 (office) Universidade do Brasil, RJ, Brazil +55-21-2696-2676 (residence) *************************************************************************** From chemistry-request@server.ccl.net Mon Feb 25 03:54:31 2002 Received: from gate.boehringer-ingelheim.de ([148.188.1.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1P8sU520327 for ; Mon, 25 Feb 2002 03:54:31 -0500 Received: from bibex01.bc.de.bic by gate.boehringer-ingelheim.de via smtpd (for server.ccl.net [192.153.40.39]) with SMTP; 25 Feb 2002 08:52:08 UT Received: by bibex01.eu.boehringer.com with Internet Mail Service (5.5.2653.19) id <1NL3F9Y0>; Mon, 25 Feb 2002 09:54:00 +0100 Message-ID: From: Christian.Pilger@bc.boehringer-ingelheim.com To: chemistry@ccl.net Subject: aqueous solubilities - summary part 2 Date: Mon, 25 Feb 2002 09:53:51 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain > Dear colleagues, > > I received two more replies to my inquiry on the prediction of aqueous > solubilities: > > Pieter Stouten [pieter.stouten@pharmacia.com] has made available a series > of very informative slides, that can be downloaded from > http://www.shogi.net/solubility/ > > Wayne Steinmetz [WES04747@pomona.edu] suggests the following: > > I intended to respond to your request earlier but fell behind in my other > work. I spent my third sabbatical leave at Abbott Laboratories with the > goal of learning modeling techniques. This included CoMFA. As a vehicle > for mastering CoMFA, I developed a model for the solubility of amino acids > in water. The work is reported in Quant. Struct.-Act. Relat., > 14, 14-23 (1995). A great deal of time was invested in the calculations. > Automating the procedure would be challenging. I agree with one of the > respondents. Solubility depends on a number of factors including the > crystallographic space group of the solid solute. I'm not confident that > one model can accommodate all the variables. > > > Again, thank you very much ! > > Best regards, > > Christian > ________________________________________________________________ > > Dr. Christian Pilger > Dept. Chemical Research / Structural Research > K91-00-10 > Boehringer Ingelheim Pharma KG > D-88397 Biberach/Germany > Phone: 07351-545749 > Fax: 07351-5497924 > mailto: christian.pilger@bc.boehringer-ingelheim.com > From chemistry-request@server.ccl.net Mon Feb 25 05:13:38 2002 Received: from thcserver.chemie.uni-erlangen.de (postfix@[131.188.123.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PADb522183 for ; Mon, 25 Feb 2002 05:13:37 -0500 Received: from tcl16.chemie.uni-erlangen.de (tcl16.chemie.uni-erlangen.de [131.188.123.116]) by thcserver.chemie.uni-erlangen.de (Postfix) with ESMTP id 661824089E; Mon, 25 Feb 2002 11:13:12 +0100 (MET) Received: by tcl16.chemie.uni-erlangen.de (Postfix on SuSE Linux 7.1 (i386), from userid 5011) id AEC1D1054E; Mon, 25 Feb 2002 11:13:11 +0100 (MET) Received: from localhost (localhost [127.0.0.1]) by tcl16.chemie.uni-erlangen.de (Postfix on SuSE Linux 7.1 (i386)) with ESMTP id 8B59D1052D; Mon, 25 Feb 2002 11:13:11 +0100 (MET) Date: Mon, 25 Feb 2002 11:13:11 +0100 (MET) From: Andreas Goetz To: Eric Brown Cc: Subject: Re: CCL:Gaussian Molecular Integrals In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, the following book contains a good chapter about molecular integral evaluation: Helgaker, Jorgensen, Olsen: Molecular Electronic-Structure Theory; John Wiley & Sons, 2000. Greetings, Andreas On Sat, 23 Feb 2002, Eric Brown wrote: > Dear CCLers, > > I wish to write a small Mathematica program which is able to evaluate > all the integrals (over gaussian-type orbitals) required in a Hartree-Fock > calculation. Having checked a number of online resources (Fermann in the > Book of Knowledge, et al.) and text books (Szabo and Ostlund, et al.), I > have noticed that many of their formulae are incomplete with respect to what > I wish to calculate: > > A) arbitrary angular momentum > B) x, y, and z instead of r > C) notations immediately understandable by this organic chemist > (Sums and error functions are fine) > D) when normalizations should be performed > E) S, T, V, ERI > F) perhaps their derivatives (but this is a later step) > > In general, I have been able to find many works which demonstrate > integral calculations for 1s functions. Since these integral calculations > have been implemented in many ab initio programs, I thought that it would be > easy to find these spelled out. > > Any pointers or solutions would be -most- welcomed! > > Wishing you the best, > > Eric Brown > University of Washington > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > _________________________________________________________________ Theoretische Chemie, Andreas Goetz Universitaet Erlangen Egerlandstr. 3 D-91058 Erlangen Tel. : +49-9131-8527772 Fax : +49-9131-8527736 e-mail : Andreas.Goetz@chemie.uni-erlangen.de _________________________________________________________________ From chemistry-request@server.ccl.net Mon Feb 25 08:16:14 2002 Received: from apollo.le.ac.uk ([143.210.16.125]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PDGD525134 for ; Mon, 25 Feb 2002 08:16:14 -0500 Received: from owl.le.ac.uk ([143.210.8.54]) by apollo.le.ac.uk with esmtp (Exim 3.16 #1) id 16fKyr-0000Yf-00; Mon, 25 Feb 2002 13:15:49 +0000 Date: Mon, 25 Feb 2002 13:15:54 +0000 (GMT) From: Stewart Kirton X-Sender: sbk1@owl To: "michael hanlon (BITS)" cc: "'chemistry@ccl.net'" Subject: Re: CCL:molecular docking startup In-Reply-To: <41773CEF2B8FD411920200508BDCDC12BE139B@bits-exch1.bits.bbsrc.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello there, In my own experience of Docking packages I have found GOLD (Gareth Jones 1997) to be the most a) user friendly and b) reliable - so I would recommend that you start here. However, it has limitations - and if you are looking to dock largely hydrophobic ligands into hydrophobic structures it probably will frustrate you......saying that so will a lot of the other packages out there. Hope this helps Best Wishes Stewart Kirton ------------------------------------------------------------------------------- Stewart Kirton |e-mail: sbk1@le.ac.uk Dept. Chemistry | University of Leicester | University Road | Leicester | LE1 7RH | Tel: (0116) 2523620 | ------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Feb 25 09:04:40 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PE4e526093 for ; Mon, 25 Feb 2002 09:04:40 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA19566; Mon, 25 Feb 2002 09:04:15 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 25 Feb 2002 09:01:50 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GS30040ODHSO6@lvlmail.unitedcatalysts.com>; Mon, 25 Feb 2002 08:58:40 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 25 Feb 2002 09:02:28 -0500 Content-return: allowed Date: Mon, 25 Feb 2002 09:02:27 -0500 From: "Shobe, Dave" Subject: RE: Cheminformatics To: "'CCL'" , "'CHMINF-L'" Message-id: <157A51F55AAAD3119CD70008C7B1629D01C159D9@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g1PE4e526094 I don't think that's what he meant... :-) Does anyone know of any degree programs in the field of chemoinformatics in Canada? --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Dr. Guillermo A. Morales [mailto:morales@COMBICHEMLAB.COM] Sent: Sunday, February 24, 2002 8:48 PM To: CHMINF-L@LISTSERV.INDIANA.EDU Subject: Re: Cheminformatics Hi Yan, There's the Chemical Computing Group, Inc ( http://www.chemcomp.com/ ) that is based in Montreal, Canada. There is also Advanced Chemistry Development Inc. ( http://www.acdlabs.com/ ) in Toronto, Canada. I hope this helps. Best, - Guillermo. ----- Dr. Guillermo A. Morales Morales Consulting E-mail: morales@combichemlab.com Website: http://www.combichemlab.com Member of the Combi-Web Consortium: http://www.combi-web.com -----Original Message----- From: CHEMICAL INFORMATION SOURCES DISCUSSION LIST [mailto:CHMINF-L@indiana. edu]On Behalf Of leiyan Sent: Sunday, February 24, 2002 4:34 PM To: CHMINF-L@LISTSERV.INDIANA.EDU Subject: Cheminformatics I am interested in the Cheminformatics program and would like to get a From chemistry-request@server.ccl.net Mon Feb 25 09:38:21 2002 Received: from SEMOVM.SEMO.EDU ([150.201.1.1]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1PEcL526718 for ; Mon, 25 Feb 2002 09:38:21 -0500 Received: from tony.semovm.semo.edu [150.201.3.191] by SEMOVM.SEMO.EDU (IBM VM SMTP Level 310) via TCP with SMTP ; Mon, 25 Feb 2002 08:36:16 CST Message-Id: <5.1.0.14.0.20020225084440.046fc9d0@semovm.semo.edu> X-Sender: ajduben@semovm.semo.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Mon, 25 Feb 2002 08:49:06 -0600 To: chemistry@ccl.net From: "Anthony J. Duben" Subject: Re: CCL:Gaussian Molecular Integrals In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed If I am not mistaken, it is possible to reduce Gaussian integrals regardless of angular momentum to integrals over 1s type orbitals. There is an old paper in a book "Advances in Computational Physics" by Isaiah Shavitt (c. 1962) that spells it out. Hope this helps. AJD At 04:43 PM 2/23/02 -0800, Eric Brown wrote: >Dear CCLers, > > I wish to write a small Mathematica program which is able to evaluate >all the integrals (over gaussian-type orbitals) required in a Hartree-Fock >calculation. Having checked a number of online resources (Fermann in the >Book of Knowledge, et al.) and text books (Szabo and Ostlund, et al.), I >have noticed that many of their formulae are incomplete with respect to what >I wish to calculate: > >A) arbitrary angular momentum >B) x, y, and z instead of r >C) notations immediately understandable by this organic chemist > (Sums and error functions are fine) >D) when normalizations should be performed >E) S, T, V, ERI >F) perhaps their derivatives (but this is a later step) > > In general, I have been able to find many works which demonstrate >integral calculations for 1s functions. Since these integral calculations >have been implemented in many ab initio programs, I thought that it would be >easy to find these spelled out. > > Any pointers or solutions would be -most- welcomed! > >Wishing you the best, > >Eric Brown >University of Washington > > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net ******************************************************** Anthony J. Duben Professor and Chairman Computer Science Dept., MS 5950 Southeast Missouri State University 1 University Plaza Cape Girardeau MO 63701-4799 phone: 573-651-2194 fax: 573-651-2791 e-mail: ajduben@semovm.semo.edu or c867buc@semovm.semo.edu "Anyone can take the helm when the sea is calm." -- Publilius Syrus (c. 43 B.C.) "If we knew what it was we were doing, it would not be called research, would it?" -- Albert Einstein From chemistry-request@server.ccl.net Mon Feb 25 09:44:09 2002 Received: from mailhub1.shef.ac.uk ([143.167.1.9]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PEi9526889 for ; Mon, 25 Feb 2002 09:44:09 -0500 Received: from ramsley.shef.ac.uk ([143.167.103.254]) by mailhub1.shef.ac.uk with esmtp (Exim 3.22 #4) id 16fMLr-0004NL-00; Mon, 25 Feb 2002 14:43:39 +0000 Received: from RAMSLEY/SpoolDir by ramsley.shef.ac.uk (Mercury 1.48); 25 Feb 02 14:43:43 +0000 Received: from SpoolDir by RAMSLEY (Mercury 1.48); 25 Feb 02 14:43:29 +0000 From: "Nick Rhodes" To: chemistry@ccl.net Date: Mon, 25 Feb 2002 14:43:21 -0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:Cheminformatics CC: "Shobe, Dave" Message-ID: <3C7A4D89.9135.C982134A@localhost> Priority: normal In-reply-to: <157A51F55AAAD3119CD70008C7B1629D01C159D9@lvlxch01.unitedcatalysts.com> X-mailer: Pegasus Mail for Win32 (v3.12c) > Does anyone know of any degree programs in the field of chemoinformatics in > Canada? I don't know of any but there are three established masters programmes - Indiana, UMIST (Manchester, UK) and of course here in Sheffield. www.shef.ac.uk/uni/academic/I-M/is/courses/pgrad/mscci/mscci.html Nick ***************************************************************** Nick Rhodes (Programme Development Officer, MSc Chemoinformatics), Computational Information Systems Research Group, Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, South Yorkshire, S1 4DP, United Kingdom. ------------- Hallam Grange Lawn Tennis Club http://www.hallamgrange.org.uk From chemistry-request@server.ccl.net Mon Feb 25 10:32:51 2002 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PFWp528026 for ; Mon, 25 Feb 2002 10:32:51 -0500 Received: from [165.91.177.236] (account fan HELO mail.chem.tamu.edu) by mail.chem.tamu.edu (CommuniGate Pro SMTP 3.5.2) with ESMTP id 1197547; Mon, 25 Feb 2002 09:25:07 -0600 Sender: fan@ccl.net Message-ID: <3C7A7C68.F4A516EC@mail.chem.tamu.edu> Date: Mon, 25 Feb 2002 12:03:20 -0600 From: Hua-Jun Fan Organization: Texas A&M University X-Mailer: Mozilla 4.77C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: t218gy CC: chemistry@ccl.net Subject: Re: CCL:About freezing coordinates in opt References: <20020225090251.5404.qmail@sina.com> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit t218gy wrote: > > Dear Sir, > > I now use the Gaussian98 to opt large systems,and I want to freeze some variables. Would you kindly tell me how to do?(give an example: such as H2O) Thanks. > Check out this web: http://www.gaussian.com/opt_wp.htm and http://www.gaussian.com/00000460.htm Good luck. huajun > Yi Gao > Nanjing Univ. P.R.China > > ______________________________________ > > =================================================================== > 新浪免费电子邮箱 (http://mail.sina.com.cn) > 新浪分类信息：轻松订阅，量身定制,好信息来找你! (http://classad.sina.com.cn/) > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- Hua-Jun Fan Chemistry Department Texas A&M University 3255 TAMU College Station, TX 77843-3255 From chemistry-request@server.ccl.net Mon Feb 25 10:31:10 2002 Received: from rwcrmhc54.attbi.com ([216.148.227.87]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PFVA527979 for ; Mon, 25 Feb 2002 10:31:10 -0500 Received: from C1353359A ([12.228.114.158]) by rwcrmhc54.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020225153041.VXOI1214.rwcrmhc54.attbi.com@C1353359A>; Mon, 25 Feb 2002 15:30:41 +0000 Reply-To: From: "Mark Thompson" To: "Andreas Goetz" , "Eric Brown" Cc: Subject: RE: Gaussian Molecular Integrals Date: Mon, 25 Feb 2002 07:30:40 -0800 Message-ID: <000901c1be11$618ce670$0300a8c0@attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 In-Reply-To: I looked this book up on Amazon. It costs $521.44 Who can afford that besides institutions? That's way too much for even a great science book. Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. http://www.arguslab.com ================================= > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Andreas Goetz > Sent: Monday, February 25, 2002 2:13 AM > To: Eric Brown > Cc: chemistry@ccl.net > Subject: CCL:Gaussian Molecular Integrals > > > Hi, > > the following book contains a good chapter about molecular integral > evaluation: > > Helgaker, Jorgensen, Olsen: Molecular Electronic-Structure Theory; > John Wiley & Sons, 2000. > > > Greetings, > Andreas > > On Sat, 23 Feb 2002, Eric Brown wrote: > From chemistry-request@server.ccl.net Mon Feb 25 11:54:31 2002 Received: from alcides.host4u.net ([216.71.64.98]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1PGsV529693 for ; Mon, 25 Feb 2002 11:54:31 -0500 Received: from saturn.simbiosys.ca (CPE0020af6deab6.cpe.net.cable.rogers.com [24.156.62.119]) by alcides.host4u.net (8.11.6/8.11.6) with ESMTP id g1PGnao21234; Mon, 25 Feb 2002 10:49:41 -0600 Received: from simbiosys.ca (mars.simbiosys.ca [192.168.213.5]) by saturn.simbiosys.ca (Postfix) with ESMTP id 0BA0AAF9; Mon, 25 Feb 2002 11:53:46 -0500 (EST) Sender: aniko@simbiosys.ca Message-ID: <3C7A6C19.D14B406B@simbiosys.ca> Date: Mon, 25 Feb 2002 11:53:45 -0500 From: Aniko Simon Organization: SimBioSys Inc. X-Mailer: Mozilla 4.78 [en] (X11; U; Linux 2.4.8-26mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: cei2@zsu.edu.cn Cc: "'CCL'" , "'CHMINF-L'" Subject: Re: Cheminformatics References: <200202250024.g1P0Ojf11494@zsulink.zsu.edu.cn> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Cheminformatics is Canada is growing strong. There could be many starting points, but I would recommend the following: Volume 15 of REVIEWS IN COMPUTATIONAL CHEMISTRY Contains a comprehensive overview of the Canadian Computational Chemistry (up to 1999): Russell J. Boyd, The Development of Computational Chemistry in Canada, pp. 213-299. More information about the books can be found at http://chem.iupui.edu/rcc/rccontents.html#vol15 (Volume 15, ISBN 0-471-36168-2) In addition, there are a few new academic web sites: http://www.cheminformatics.ca/ http://nmr.oci.utoronto.ca/gradopp.html http://phm.utoronto.ca/~mdit/ http://biocomp.chem.unb.ca:8080/GD/ http://www.chem.yorku.ca/grad/ This list is far from exhaustive. Hope this helps. Regards, Aniko -- Aniko Simon Ph.D. SimBioSys Inc., Toronto, Canada t: (416) 741 4263 e: aniko@simbiosys.ca w: http://www.simbiosys.ca/ leiyan wrote: > I am interested in the Cheminformatics program and would like to get a Master degree in this field. Does anyone know if there are some programs in Canada? > > Many Thanks, > > Yan Lei > Chemistry Library > Zhongshan University > Guangzhou, 510275 > P.R.China >