From rull@rhino.chem.ruu.nl Mon Jan 16 05:37:05 1995 Received: from ruucv1.chem.ruu.nl for rull@rhino.chem.ruu.nl by www.ccl.net (8.6.9/930601.1506) id EAA05864; Mon, 16 Jan 1995 04:42:02 -0500 Received: from rhino.chem.ruu.nl by ruucv1.chem.ruu.nl (5.65b/4.13) with SMTP id AA13401; Mon, 16 Jan 95 10:42:00 +0100 Received: by rhino (931110.SGI/930416.SGI.AUTO) for @RUUCV1.chem.ruu.nl:chemistry@ccl.net id AA09469; Mon, 16 Jan 95 10:43:01 GMT From: rull@rhino.chem.ruu.nl (Ton Rullmann) Message-Id: <9501161043.AA09469@rhino> Subject: Re: CCL:Anyone interested in Cellular Automata? To: chemistry@ccl.net Date: Mon, 16 Jan 1995 10:42:59 +0000 (WET) In-Reply-To: from "Wan Arthur" at Jul 14, 94 10:45:31 pm X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 1466 > I am interested in Cellular Automata and especially in its applications to > chemistry and biology. But as far as I know, there is still only limited > progress in that field. Would you please provide me what you know about > it? Any ideas or comments? > > Any materials, bibliographies concerned with Cellular Automata are also > appreciated. Of course I will summarize the replies to the list. > A lot is going on in this field, although I am not sure how relevant most of this is to chemistry and biology in their current states. Some interesting Web-pages I found are: * http://www.seas.upenn.edu/~ale/cplxsys.html An Attempt To (Really) Tie Complex Systems Together * http://alife.santafe.edu/alife/software/ Artificial Life software * http://www.cs.cmu.edu:8001/afs/cs.cmu.edu/project/ai-repository/ai/html/air.html CMU Artificial Intelligence Repository * http://lenti.med.umn.edu/~mwd/md_hotlist.html A personal hotlist with many refs. And of course there are various Usenet discussion groups, such as comp.ai.alife, comp.ai.genetic, comp.ai.neural-nets, comp.theory.cell-automata. I'll be very interested to receive your summary! -- | Ton Rullmann NMR Spectroscopy | | Bijvoet Center for Biomolecular Research | Tel. : int+31.30.533641 | | Utrecht University, Padualaan 8, | Fax : int+31.30.537623 | | 3584 CH Utrecht, The Netherlands | Email: rull@nmr.chem.ruu.nl | From MOR@vms.huji.ac.il Mon Jan 16 11:37:04 1995 Received: from VMS.HUJI.AC.IL for MOR@vms.huji.ac.il by www.ccl.net (8.6.9/930601.1506) id KAA08884; Mon, 16 Jan 1995 10:49:21 -0500 Message-Id: <199501161549.KAA08884@www.ccl.net> Received: by HUJIVMS (HUyMail-V7a); Mon, 16 Jan 95 17:49:27 +0200 Received: by HUJIVMS (HUyMail-V7a); Mon, 16 Jan 95 17:41:14 +0200 Date: Mon, 16 Jan 95 17:41 +0200 From: MOR@vms.huji.ac.il To: chemistry@ccl.net Subject: Hydrogen bond Deer netters, I am interested in the hydrogen bond energies between alcohols and water: the bond should involve one water molecule and one alcohol molecule. The important result I am looking for is the donor - acceptor relations between the two. Does someone have references (both experimental and theoretical)? I would be very grateful if I could obtain them, of course I will summarize it to the net. From heelisp@delta.newi.ac.uk Mon Jan 16 12:50:40 1995 Received: from delta for heelisp@delta.newi.ac.uk by www.ccl.net (8.6.9/930601.1506) id MAA10318; Mon, 16 Jan 1995 12:10:37 -0500 From: Date: Mon, 16 Jan 1995 17:10:34 +0100 Message-Id: <95011617103401@delta.newi.ac.uk> To: CHEMISTRY@ccl.net Subject: polysaccharides X-VMS-To: SMTP%"CHEMISTRY@ccl.net" Dear all, I am interested in receiving information on programs that are useful in predicting the properties of polysaccharides in aqueous solution. I am interested in properties such as gel formation I will summarise for the group any replies Paul Heelis North East Wales Institute e-mail Heelisp@newi.ac.uk From huang@mazda.wavefun.com Mon Jan 16 13:37:11 1995 Received: from wavefun.com for huang@mazda.wavefun.com by www.ccl.net (8.6.9/930601.1506) id MAA10366; Mon, 16 Jan 1995 12:14:27 -0500 Received: from mazda.wavefun.com by wavefun.com via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA00473; Mon, 16 Jan 95 09:12:27 -0800 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chminfo-l@iubvm.ucs.indiana.edu id AA20105; Mon, 16 Jan 95 09:11:56 -0800 From: "Wayne Huang" Message-Id: <9501160911.ZM20103@mazda.wavefun.com> Date: Mon, 16 Jan 1995 09:11:55 -0800 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net, orgchem@extreme.chem.rpi.edu, chemed-l@uwf.cc.uwf.edu, chminfo-l@iubvm.ucs.indiana.edu Subject: Computational Chemistry Workshop Cc: workshop@mazda.wavefun.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 This is a posting for the upcoming COMPUTATIONAL CHEMISTRY WORKSHOP. We have just successfully completed the January Workshop, the next two workshops will be on Feb 1-3 & March 29-31. Up to now, we still have couple of seats open for registration. Here is the information. ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiment, as well as ample time to explore your own chemistry. Lecturer: Prof. Warren Hehre; Lab instructor: Dr. Wayne Huang Upcoming 1995 Workshop Schedule: February Workshop: February 1, 2 & 3, 1995 ----------------- March Workshop: March 29, 30 & 31, 1995 -------------- (This is right before Anaheim ACS Meeting, Anaheim is 20 minutes from Irvine) Workshops will be held at: Wavefunction, Inc. Irvine, California These workshops will provide ... o Concise summary of modern electronic structure methods - Semiempirical - Ab initio - Density functional o Assessment of range and performance of electronic structure methods - What kinds of problems are amenable to computation? - What kinds of results are to be expected? o Hands-on experience in the use of electronic structure methods - How to do chemistry using computation? o Use of graphical models - Practical introduction to graphical models - Graphical analysis of molecular structures and properties - Graphcial description of chemical reactivity and selectivity o Demostration - Animation and visualization in organic chemistry. Enrollment is strictly limited to eight people per workshop. Small class size ensures each participant their own IBM RS/6000 37T workstations and plenty of individual attention. For more information or to request a workshop brochure, please send e-mail with your fax number or mailing adrress to: workshop@wavefun.com or contact: Dr. Wayne Huang Wavefunction, Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 Tel: (714)955-2120 Fax: (714)955-2118 huang@wavefun.com From steve@carbo.chem.binghamton.edu Mon Jan 16 15:37:22 1995 Received: from carbo.chem.binghamton.edu for steve@carbo.chem.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id OAA12084; Mon, 16 Jan 1995 14:49:15 -0500 Received: by carbo.chem.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for CHEMISTRY@ccl.net id AA07125; Mon, 16 Jan 95 14:48:06 -0500 Date: Mon, 16 Jan 1995 14:27:00 -0500 (EST) From: Steven Schafer Subject: Re: CCL:polysaccharides To: Heelisp@newi.ac.uk Cc: CHEMISTRY@ccl.net In-Reply-To: <95011617103401@delta.newi.ac.uk> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 16 Jan 1995 heelisp@delta.newi.ac.uk wrote: > Dear all, I am interested in receiving information on programs that are useful > in predicting the properties of polysaccharides in aqueous solution. I am > interested in properties such as gel formation > I will summarise for the group any replies > > Paul Heelis > North East Wales Institute > e-mail Heelisp@newi.ac.uk > Mr. Heelis, I work with professor Eugene Stevens at the State University of New York. We employ a coupled-oscillator model [1,2] for calculating the [M]D rotation of mono and polysaccharides. The source code, fortran, for this program, MOLROT, is freely availible through us. With the use of a molecular mechanics, dynamics, or ab initio program conformations can be generated for input into MOLROT. We have succesfully used MOLROT with numerous monosacharides and dimers, and we also have a paper submitted for publication on, A Reexamination of the Double-Helix Model For Agarose Gels Using Optical Rotation, that you may be interested in. If you have any interest in MOLROT let me know, and I can put you into direct contact with professor Stevens. Hope this helps, Steven E. Schafer steve@carbo.chem.binghamton.edu S.U.N.Y. Binghamton Chemistry Department Binghamton, New York P.S. You can also check out professor Stevens's homne page on our WWW site at: http://chemiris.chem.binghamton.edu:8080 1. Stevens, E. S.; Sathyanarayana, B. K. Carbohydr. Res. 1987 166, 181-193. 2. Stevens, E. S.; Sathyanarayana, B. K. J. Am. Chem. Soc. 1989, 111, 4149-4154 From toukie@zui.unizh.ch Tue Jan 10 11:05:59 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id LAA06127; Tue, 10 Jan 1995 11:05:54 -0500 From: Received: from rzurs10.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA06221; Tue, 10 Jan 95 16:56:55 +0100 Received: by rzurs10.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA65955; Tue, 10 Jan 1995 16:56:53 +0100 Message-Id: <9501101556.AA65955@rzurs10.unizh.ch> Subject: Seeking MOPAC 7, revision 2 Manual To: chemistry@ccl.net Date: Tue, 10 Jan 1995 16:56:53 +0100 (MET) Cc: orgchem@extreme.chem.rpi.edu Dear Colleagues; If anyone out there in CyberChemLand knows of an FTP site from which a copy of the MOPAC 7, revision 2 Manual may be downloaded, kindly send me the _complete_ address (including subdirectories and file names). If you do not know of such an FTP site, but have a copy of the manual on a PC diskette that you can e-mail to me, then please contact me. This is my second request for the abovementioned manual. I received no responses the first time, but perhaps someone will be willing to contact me after this second try. I thank all responders in advance for generously sharing their information with me. Yours respectfully, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From dimitris@3dp.com Wed Jan 11 16:31:22 1995 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.6.9/930601.1506) id QAA04367; Wed, 11 Jan 1995 16:31:18 -0500 Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA18629; Wed, 11 Jan 95 16:52:34 -0500 Received: by europa.3dp.com (931110.SGI) id AA10119; Wed, 11 Jan 95 16:54:20 -0500 From: "Dimitris Agrafiotis" Message-Id: <9501111654.ZM10117@europa.3dp.com> Date: Wed, 11 Jan 1995 16:54:20 -0500 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: funny question Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Status: RO I am trying to find how many organic structures with molecular weight less than 1000 containing HNCOSP can exist that satisfy the valency constraints of those atoms without regard to stability etc, i.e. from a purely graph- theoretic point of view. Do you know if anyone has looked into this problem before? If not, any ideas on how to solve it without excessive computation? A guestimate with a reasonable rationale to support it would suffice. Thanks, -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (215) 222-8950 3700 Market Street | fax: (215) 222-8960 Philadelphia, PA 19104 From toukie@zui.unizh.ch Fri Jan 13 05:13:13 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id FAA29902; Fri, 13 Jan 1995 05:13:11 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA22244; Fri, 13 Jan 95 11:13:09 +0100 X-Nupop-Charset: British Date: Fri, 13 Jan 1995 11:06:00 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <39960.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Rzepa's meth. for calc. redox pots. Status: RO Dear Colleagues; I would very much appreciate hearing from anyone who has had experience calculating/estimating redox potentials using the method described by Rzepa and Suner [JCS Chem. Commun., 1743 (1993)]. Thanks to all responders in advance. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83