From marcus@acsu.buffalo.edu Sun Apr 9 10:43:11 1995 Received: from destrier.acsu.buffalo.edu for marcus@acsu.buffalo.edu by www.ccl.net (8.6.10/930601.1506) id KAA10855; Sun, 9 Apr 1995 10:42:28 -0400 Received: (marcus@localhost) by destrier.acsu.buffalo.edu (8.6.10/8.6.4) id KAA18060; Sun, 9 Apr 1995 10:42:19 -0400 From: Emil Marcus Message-Id: <199504091442.KAA18060@destrier.acsu.buffalo.edu> Subject: Re: CCL:Crystal Structures of Polysaccharides To: C1790@SLVAXA.UMSL.EDU (BILL WELSH) Date: Sun, 9 Apr 1995 10:42:19 -0400 (EDT) Cc: chemistry@ccl.net In-Reply-To: <01HP3MSBF3D6BG1AWY@SLVAXA.UMSL.EDU> from "BILL WELSH" at Apr 8, 95 03:09:21 pm X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 928 && Can someone point me to a structural database for polysaccharides similar to && the PDB for proteins? Thanks. && && Bill Welsh && Chemistry Dept. && Univ. of Missouri-St. Louis The Cambridge Structural Database (CSD) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Access in the USA for a) Not-for-profit users contact: Dr. William L. Duax Dr. Jane Griffin Research Director Head, Molecular Biophysics Dept. griffin@mfb.buffalo.edu Medical Foundation of Buffalo, Inc 73 High St Buffalo NY 14203-1196 Tel: +1.716.856-9600 Fax: +1.716.852-4846 b) For-profit users contact: Dr. Olga Kennard OBE FRS Cambridge Crystallographic Data Centre 12 Union Road Cambridge CB2 IEZ United Kingdom Tel: +44.223-336408 Fax: +44.223-336033 Hope this helps, Emil Emil Marcus Department of Biophysics Roswell Park Cancer Institute / University at Buffalo marcus@acsu.buffalo.edu From elewars@alchemy.chem.utoronto.ca Sun Apr 9 13:43:13 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/930601.1506) id NAA11723; Sun, 9 Apr 1995 13:36:28 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id NAA10951 for chemistry@ccl.net; Sun, 9 Apr 1995 13:36:24 -0400 Date: Sun, 9 Apr 1995 13:36:24 -0400 From: "E. Lewars" Message-Id: <199504091736.NAA10951@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: REPLY TO GLOBAL MIN. QUESTION 1995 April 8 Shubin Liu (shubin@email.unc.edu) asked how one can be sure he has found the global, rather than merely a local, minimum. I think there is no short answer to this question. If you are looking at something like water or methane, where everyone knows in a general way what the answer looks like, there is no ambiguity (what's the n-fold analog of an ambiguity?), and you might even dispense with the frequency job which is usually considered prudent to characterize a stationary state. But note that even very simple molecules can have PES's with >1 minimum. If you are working with proteins I suspect that at the current state of the art you may as well forget about nailing down the global minimum. Somewhere between water and a peptide you can worry about finding the global min. If, as is usually the case, the various possible minima you are concerned about arise >from conformational possibilities, the systematic way to look for the global one is with a conformational search program as implemented in several commercial packages, e.g. Spartan. If you have no hangups about gambling, there is at least one stochastic search program, PCGlobal, from Serena Software, which randomly generates a slew of input structures, hopefully including some you may not have thought of. If your molecule is not too big you could do the job by hand, using input structures corresponding to all reasonable-looking possibilities for minima; your computational chemistry program should slide each one into the nearest minimum for the level you're using; if size doesn't make it impractical then do a freq job to see if the lowest-E stationary point is really a min. Errol Lewars =================== From OSMAN@mdli.com Sun Apr 9 20:28:19 1995 Received: from iat.holonet.net for OSMAN@mdli.com by www.ccl.net (8.6.10/930601.1506) id UAA14356; Sun, 9 Apr 1995 20:20:55 -0400 Received: from jubal.mdli.com by iat.holonet.net (OSMAN@mdli.com) id RAA14474; Sun, 9 Apr 1995 17:20:53 -0700 Received: from gimli.mdli.com by jubal.mdli.com (AIX 3.2/UCB 5.64/9393.1) id AA10412; Sun, 9 Apr 1995 17:18:48 -0700 Received: from mdli.com by mdli.com (PMDF V4.3-10 #6626) id <01HP55N6DBEO03VQA3@mdli.com>; Sun, 09 Apr 1995 17:20:47 -0800 (PST) Date: Sun, 09 Apr 1995 17:20:47 -0800 (PST) From: "Osman F. =?ISO-8859-1?Q?G=FCner?=" Subject: ISIS/Draw on the Web To: chemind-l@derwent.co.uk, chemistry@ccl.net Message-Id: <01HP55N6ENN603VQA3@mdli.com> X-Vms-To: IN%"chemind-l@derwent.co.uk",IN%"chemistry@ccl.net" X-Vms-Cc: OSMAN Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Free license for a version of ISIS/Draw is available for academic use and personal use at home. Please check http://www.mdli.com for more information. ----------------------------------------------- Osman F. Guner, PhD, -- Senior Scientist MDL Information Systems, Inc. (510) 895-1313 Osman@mdli.com ----------------------------------------------- From gavin@vangogh.chem.uab.edu Sun Apr 9 23:13:21 1995 Received: from vangogh.chem.uab.edu for gavin@vangogh.chem.uab.edu by www.ccl.net (8.6.10/930601.1506) id XAA15569; Sun, 9 Apr 1995 23:07:47 -0400 From: Received: by vangogh.chem.uab.edu (AIX 3.2/UCB 5.64/4.03) id AA18158; Sun, 9 Apr 1995 22:02:03 -0500 Date: Sun, 9 Apr 1995 22:02:03 -0500 Message-Id: <9504100302.AA18158@vangogh.chem.uab.edu> To: OSMAN@mdli.com, chemind-l@derwent.co.uk, chemistry@ccl.net Subject: Re: CCL:ISIS/Draw on the Web Dear Sir, I download the ISIS/Draw software, but I donot know to install the program. Would you please give me help? Gavin Tsai