From jle@world.std.com Wed Jan 5 01:47:26 1994 Received: from world.std.com for jle@world.std.com by www.ccl.net (8.6.4/930601.1506) id AAA23817; Wed, 5 Jan 1994 00:48:58 -0500 Received: by world.std.com (5.65c/Spike-2.0) id AA16023; Wed, 5 Jan 1994 00:48:55 -0500 Date: Wed, 5 Jan 1994 00:48:55 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199401050548.AA16023@world.std.com> To: chemistry@ccl.net Subject: Looking for info on alignment/superposition Folks, I'm interested in learning of programs that perform superposition of chemical structures in several ways: 1. Generalized field-fitting (steric and property grid), with no consideration of the molecular connectivity. An example of this would be a program to align f(mol2) with f(mol1), while varying the 3D rotation translation matrix of mol2. 2. Superposition involving the connectivity, but permitting alignment of a (sub)set with another (sub)set. An example of this would be a program to align mol2 with mol1, based on a explicit or implicit list of atom pair/group relationships. 3. Superposition assuming identical connectivities. An example of this would be a program which measures the RMS difference between individual structures obtained from a conformational analysis. As I see it, the difficulty and computational cost increases (3) -> (2) -> (1). All of these approaches can be made "more interesting" by considering mol2 to be (a) flexible or (b) a list of structures. I also remember comments that suggest this is an active area of research (even though I can't find much in the small number of journals I have easy access to). I'm interested in hearing of individual programs, or references/pointers to the appropriate literature. Naturally, I'll summarize for the net. Thanks in advance! Joe Leonard jle@world.std.com From ungsik@radon.sait.samsung.co.kr Wed Jan 5 02:47:29 1994 Received: from han.hana.nm.kr for ungsik@radon.sait.samsung.co.kr by www.ccl.net (8.6.4/930601.1506) id BAA24020; Wed, 5 Jan 1994 01:48:53 -0500 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA02306; Wed, 5 Jan 94 15:49:41 KST Received: from radon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA01849; Sat, 1 Jan 94 22:49:15 KST Received: by radon.sait.samsung.co.kr (920330.SGI/920502.SGI.AUTO) for @saitgw.sait.samsung.co.kr:chemistry@ccl.net id AA00925; Thu, 6 Jan 94 15:52:04 +0900 Date: Thu, 6 Jan 94 15:52:04 +0900 From: ungsik@radon.sait.samsung.co.kr (Ungsik Ryu) Message-Id: <9401060652.AA00925@radon.sait.samsung.co.kr> To: chemistry@ccl.net Subject: Phase diagram for metal alloys Dear CCLers, I would like to know what kind of S/W's or modeling methods are available for the phase diagram prediction of metal alloys. Please reply to the following address. ungsik@radon.sait.samsung.co.kr Sincerely, Ungsik Ryu. From jkshin@radon.sait.samsung.co.kr Wed Jan 5 02:48:37 1994 Received: from han.hana.nm.kr for jkshin@radon.sait.samsung.co.kr by www.ccl.net (8.6.4/930601.1506) id BAA24091; Wed, 5 Jan 1994 01:54:37 -0500 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA02705; Wed, 5 Jan 94 15:55:51 KST Received: from radon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA01863; Sat, 1 Jan 94 22:55:27 KST Received: by radon.sait.samsung.co.kr (920330.SGI/920502.SGI.AUTO) for @saitgw.sait.samsung.co.kr:chemistry@ccl.net id AA01005; Thu, 6 Jan 94 15:58:26 +0900 Date: Thu, 6 Jan 94 15:58:26 +0900 From: jkshin@radon.sait.samsung.co.kr (Jaikwang Shin) Message-Id: <9401060658.AA01005@radon.sait.samsung.co.kr> To: chemistry@ccl.net Subject: Car-Parrinello MD Dear Netters: I am now trying to do first-principles Molecular Dynamics Simulations(R. Car, M. Parrinello, Phys. Rev. Lett.,55,2471(1985)) involved some metallic system, but I don't have enough time to program the whole. So could anyone provide me some template code for it or give me a hint so that I can find that pgm. Any kinds of answer will be so much helpful to me. Please reply me to jkshin@radon.sait.samsung.co.kr Thanks in advance. From Jeffrey.Gosper@brunel.ac.uk Wed Jan 5 05:47:27 1994 Received: from sirius.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.6.4/930601.1506) id FAA25256; Wed, 5 Jan 1994 05:16:41 -0500 Received: from molnir.brunel.ac.uk by sirius.brunel.ac.uk with SMTP (PP) id <08579-0@sirius.brunel.ac.uk>; Wed, 5 Jan 1994 10:16:22 +0000 From: Jeffrey J Gosper Message-Id: <6022.9401051016@molnir.brunel.ac.uk> Subject: De Novo drug design To: chemistry@ccl.net Date: Wed, 5 Jan 1994 10:16:07 +0000 (GMT) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 11018 I recently posted a query regarding examples of the De Novo design of drugs. Thanks to all those responding and here is a summary of the comments. P.S. I've cut the repeat replies. ****************************************************************************** The 'classic' example you seek is Mark von Itzstein and Peter Colman's work on neurimidase inhibitors as anti-flu drugs. Their very first do novo inhibitor is in second stage trials and there are much better ones coming along behind. See the recent cover story in Nature. Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. ******************************************************************************* Dear Fellow Netters, About two or three years ago, Hoffmann-La Roche of Switzerland brought the first "designed" drug to the market. It is a drug that passes the blood/brain barrier, and is converted by an ezymatic reaction in the brain to the active compound. The pre- drug was modelled for that enzyme. As far as I know, the German chemical and pharmaceutical industries use Molecular Modelling extensively. following their demand, there have been several new position for computational chemistry professors founded during the past five years to teach students the basics of modelling. Our MM software MOBY is equally successful in industry and universities. With the compliments of the season, Dr. Rainer Stumpe Springer-Verlag Chemistry Editorial Tiergartenstr. 17 D-69121 Heidelberg INTERNET:STUMPE@SPINT.COMPUSERVE.COM ******************************************************************************* I read with interest an earlier question requesting info about some drugthat was designed from computational modelling. About two years ago, I asked for "semiempirical success" stories on thsi net and got a rather low response. Given my interest on a variety of fronts, I have been thinking about this for sometime. Please excuse the soapbox, but I would like to share some of my thoughts and those of others I have collected over the past few years on this issue: Drug companies and other chemical manufacturers are not going to tell you about this even if they have an example. This type of stuff is usually proprietary. Is this really the correct question to ask about computational chemistry (CC from here on)? What is it that we expect CC to accomplish for us? Is it going to replace experimental investigations? I look at CC in a company's product discovery cycle as a contributor to the process, not an end in itself. CC will NOT replace experimental information or procedures. We should not tell management (whether scientific or "lay") that it will. We should not try to sell it on this basis. The CC out there now is based on a set of models that are imperfect. These imperfections are present from molecular mechanics through semiempirical to ab initio methods. I admit they are getting better and more reliable (I work quite hard along these lines myself in the area of semiempirical methods) but they will never replace direct observations. How then should CC be viewed? I think an excellent analogy is the way we think about the analytical chemistry (AC) division of any large res- earch operation. AC supports efforts in all phases of the research process. However, the mass spec guy is never asked "What specific drug product is that there $500,000 GC/MS dohicky responsible for?" Everyone recognizes that the mass spec is part of the effort, and things would be crippled without it. This is how CC should be integrated into the research/discovery process. There are several models on how to include CC in a company's effort. In one, the CC guys are a consulting group that works with people that bring them specific problems. In another, each effort has one or more CC guys IN the group. Both are valid and both seem to be producing results. CC is good are predicting trends and in focusing experimental investigations, which are fairly expensive these days. CC should be part of every research problem in a modern setting. PART, I said, not WHOLE. Alot of the recent "backlash" against CC is due to overselling. If we CC folk expect to survive, we don't need to oversell the results that we can provide, but honestly point out what CC should be doing. To finish, I'll tell a little story. When I was interviewing for a job on leaving the Dewar group about 6 years ago, I visited the research labs of a large midwestern polymer manufacturer. I was shown a lab with 4 PhD polymer chemists in it. Each was required to make 1 new polymer blend per week. These blends then went to physical testing for evaluation as new products. The company expected to get one new CANDIDATE for a new product each year out of that lab. Seems a bit cost prohibitive doesn't it? They asked me how CC could help them. Back then, the answer was much less positive than it is now, but even then, CC could have helped them focus their efforts more directly and greatly enhanced the "hit rate." IMHO, that's what we do best. Hope this wasn't too preachy..... Andy Holder ps I welcome comments from others, especially our industrial brethren. Message 4/25 From Andy Holder Page 4 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ******************************************************************************** Hello, There are numerous examples of "designed" compounds that have biological activity. Unfortunately, many companies do not reveal this information. You should consult the December 1993 issue of Scientific American for a well written article by Charlie Bugg et al. Phil Bowen Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia ******************************************************************************* Agouron Pharmaceuticals has published work on de novo design of inhibitors to thymidylate synthase; some of these inhibitors are in clinical trials. Ciba-Geigy and BioCryst have published work on de novo design of inhibitors of purine nucleoside phosphorylase; I think one of these may also be in trials. DuPont-Merck has a paper in press in Science describing their de novo design and crystallographic verification of a potent, nonpeptide HIV protease inhibitor. This compound is also in clinical trials. Jeff Blaney Chiron ******************************************************************************* Certainly all of the HIV-protease inhibitors fit into your category. Abbott has at least one in clinical trial. The big splash was the DuPont-Merck cyclic urea , but SmithKline also designed a similar compound. The former is in the clinic I think; I don't know about the latter. Additionally, the renin inhibitors were designed, usually from modeled structures. Alex Vlodower and John Erickson have a recent review on the HIV protease inhibitors. Yvonne Martin Abbott Laboratories There was also a recent ACS Satellite Symposium on the topic. From MARTIN@CMDA ******************************************************************************* I'm not aware of those that have reached market or clinical trails but, there was a article about the process this year: J.Montgomery, S.Niwas, Structure Based Drug Design, CHEMTECH 23(11) November 1993, 30 Charles G James Chemistry Department University of North Carolina at Asheville. One University Heights Asheville, NC 28804-3299 Phone: 704-251-6443 james@unca.edu ******************************************************************************** There are a few examples which come close to being De novo designed, but I've olny heard these discussed at conferences (even these used a large amount of physical data in the models). A recent scientific american article should leed you in the right direction. Scientific American December 1993 Drugs by Design 92-98 C.E.Bugg W.M.Carson J.A.Montgomery Regards, Mike Miller ******************************************************************************* In the December 1993 issue of Scientific American, p.92 there is a good article "Drugs by Design." At the end of the article, p. 98, there are listed some drugs that were designed. I know that Agrouon's molecules are in Phase I trials, one in England and one in the States. They were developed from the tertiary structure of the enzyme in question. ****************************************************************************** From szilagyi@miat0.vein.hu Wed Jan 5 07:47:31 1994 Received: from sztaki.hu for szilagyi@miat0.vein.hu by www.ccl.net (8.6.4/930601.1506) id HAA25726; Wed, 5 Jan 1994 07:37:17 -0500 From: Received: by sztaki.hu with SMTP (5.67a8/SZTAKI-3.13) id oa07520; Wed, 5 Jan 1994 13:34:25 +0100 Received: by miat0.vein.hu with SMTP (5.61++/Vein-1.0) id AA26367; Wed, 5 Jan 94 13:37:39 +0100 Message-Id: <9401051237.AA26367@miat0.vein.hu> To: X0ZHAO01@ULKYVX.LOUISVILLE.EDU Cc: chemistry@ccl.net, szilagyi@miat0.vein.hu Subject: Re: metal complexes In-Reply-To: Your message of "Tue, 04 Jan 94 11:42:25 EST." <01H7A7EIEJ8I99DWUX@ULKYVX.LOUISVILLE.EDU> Date: Wed, 05 Jan 94 13:37:39 +0100 X-Mts: smtp X-Charset: US X-Char-Esc: 0 Dear Liu Jianling, molecular mechanics studies have been carried out on penta-coordinated tungsten carbene complexes using the PCMODEL-PI V4.0 software with a new METMOD1 force field, developed for this application. This programme previously provided a semi-quantitative guide to structures of transition metal complexes using only the streching, van der Waals, and 1,3-interaction. METMOD1 uses all of the six original energy terms of MMX: streching, van der Waals, strech-bend, bending, torsion, and electronic interactions. Only experimentally determined data for relevant compounds were used for parametrization. Slightly distorted trigonal-bipyramidal structures with equatorial paralell carbene conformations are found to be favoured. Structures calculated by PCMODEL, METMOD1 and ab initio methods are compared with the relevant experimental data. All of the RMS fitting errors between the METMOD1 and ab initio or experimental structures are less then 0.07 angstrom. Further references: Bencze L., Szilagyi R.: J. Mol. Catal., 1992, 76(1-3), 145-156 Bencze L., Szilagyi R.: J. Organomet Chem., 1994, in press JOM 23894 Bencze L., Szilagyi R.: J. Mol. Catal., 1994, May, in press We organize a microsymposium on Molecular Modelling in the first week of this September. If you are interested in to attend to this school do not hesitate to contact us. Sincerelly Yours Rob From ssidner@unmc.edu Wed Jan 5 09:47:30 1994 Received: from karplus.unmc.edu for ssidner@unmc.edu by www.ccl.net (8.6.4/930601.1506) id JAA26606; Wed, 5 Jan 1994 09:36:18 -0500 Received: by karplus.unmc.edu (4.1/SMI-4.1) id AA00919; Wed, 5 Jan 94 08:35:58 CST Date: Wed, 5 Jan 94 08:35:58 CST From: ssidner@unmc.edu (Steve Sidner) Message-Id: <9401051435.AA00919@karplus.unmc.edu> To: chemistry@ccl.net Subject: Re: Company Confusion Fascinating! Thanks for the long info. I would enjoy reading about more corporate organizations. Steve Sidner Eppley Institute, University of Nebraska Medical Center 600 S. 42nd St., Omaha, NE, 68198-6805, U.S.A. (402) 559-4921, FAX: (402) 559-4651 ssidner@unmc.edu ssidner@unmcvm.bitnet From traub@cs.columbia.edu Wed Jan 5 09:50:50 1994 Received: from cs.columbia.edu for traub@cs.columbia.edu by www.ccl.net (8.6.4/930601.1506) id JAA26494; Wed, 5 Jan 1994 09:19:25 -0500 Received: from ground.cs.columbia.edu by cs.columbia.edu (5.65c/0.6/jba+ad+jtt for chemistry@ccl.net) with SMTP id AA01420; Wed, 5 Jan 1994 09:18:58 -0500 Received: by ground.cs.columbia.edu id AA04945 (5.65c/IDA-1.4.4.5/jba/jtt/ad for sci-physics@cs.texas.edu); Wed, 5 Jan 1994 09:18:37 -0500 Date: Wed, 5 Jan 94 9:18:37 EST From: Joseph Traub Cc: traub@cs.columbia.edu Subject: Scientific American Message-Id: The cover story in the January 1994 issue of Scientific American titled "Breaking Tractability" is by Traub and Wozniakowski. Its shown how some computationally intractable problems can be solved if one settles for a gtood solution most but not all of the time. An example of such a problem is high dimensional integration, which must often be solved when one seeks the expected value of a stochastic process. The current method of choice for computing a high dimensional integral is Monte Carlo. Theory indicates that certain deterministic algorithms are better than Monte Carlo. Preliminary results of software testing by a PhD student, Spassimir Paskov, support the superiority of certain deterministic algorithms. The tests have been run on integrals of dimension as high as 360. We would be grateful to receive high dimensional integration or approximation problems from diverse applications. In the final part of the article we suggest there might be provable limits to scientific knowledge. From stoutepf@chemsci1.es.dupont.com Wed Jan 5 09:52:25 1994 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.es.dupont.com by www.ccl.net (8.6.4/930601.1506) id JAA26617; Wed, 5 Jan 1994 09:37:00 -0500 Received: by gatekeeper.es.dupont.com (5.65/ULTRIX-mjr-062991); id AA27243; Wed, 5 Jan 94 09:36:59 -0500 Received: from [138.196.64.95] (chem95.es.dupont.com) by chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com (4.1/SMI-4.1) id AA02064; Wed, 5 Jan 94 09:35:19 EST Message-Id: <9401051435.AA02064@chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Reply-To: stoutepf@chemsci1.es.dupont.com X-Organization: The Du Pont Merck Pharmaceutical Company X-Mailer: Eudora 1.4 Date: Wed, 5 Jan 1994 09:36:00 -0500 To: chemistry@ccl.net From: stoutepf@chemsci1.es.dupont.com (Pieter Stouten) Subject: Re: What are the "Dow"s and what are the "Du Pont"s ??? On Tue, 4 Jan 94, Mingzuo Shen wrote: > Similarly, there are Du Pont . Exactly how >many Du Pont companies are there? > I work for Du Pont . We are NOT Du Pont. We are a partnership of Du Pont and Merck. They own us fully and there is a joint board that decides on the overall business strategy, but apart from that we are a completely independent company (not much independence left, huh ?). In some therapeutic areas we even compete with Merck. >Or even people from one >of the chemical companies whose name bear "Dow" or "Du Pont". [Yes, I >am interested because I want to investigate job prospects.] > We probably will not have any permanent positions any time soon, but we have an excellent postdoc program and our group (computer aided-drug design) has at least one opening for a postdoc. You can send your resume to me (see signature for address). I'll then circulate it among the people that might be interested. Cheers, Pieter. Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- ARA/Fax: +1 (302) 695 4324 || Poul Anderson E-mail: stoutepf@chemsci1.es.dupont.com || Internet Shogi Server: kzinti || From GDURST@ELINET1.DOWELANCO.COM Wed Jan 5 10:48:42 1994 Received: from ELINET1.DOWELANCO.COM for GDURST@ELINET1.DOWELANCO.COM by www.ccl.net (8.6.4/930601.1506) id KAA27447; Wed, 5 Jan 1994 10:45:59 -0500 Date: Wed, 5 Jan 1994 10:40:44 -0500 (EST) From: "Gregory L. Durst - DowElanco Discovery Research" To: CHEMISTRY@ccl.net CC: GDURST@ELINET1.DOWELANCO.COM Message-Id: <940105104044.1543@ELINET1.DOWELANCO.COM> Subject: Rank data in QSAR Dear Netters, Do any of you QSAR practitioners out there know of literature references (or personal experiences) using ranked bio data in QSAR studies? I am especially interested in regression or discriminant analyses using ranked biological data. Since many of you are involved in bio-active design groups, I'd like to hear of your adventures using this type of data. I'll summarize responses for the net if there is interest. Thanks! Greg +-----------------------------------------------------------------------+ | Gregory L. Durst Computational Chemistry | | phone: 317/337-3413 DowElanco Discovery Research | | email: gdurst@dowelanco.com 9410 Zionsville Rd. Bldg 306/D2 | | Indianapolis, IN 46268 USA | +-----------------------------------------------------------------------+ From epw@ppco.com Wed Jan 5 12:47:32 1994 Received: from newton.ncsa.uiuc.edu for epw@ppco.com by www.ccl.net (8.6.4/930601.1506) id MAA28571; Wed, 5 Jan 1994 12:24:28 -0500 Received: from ppco.com by newton.ncsa.uiuc.edu with SMTP id AA06781 (5.65a/IDA-1.4.2 for chemistry@ccl.net); Wed, 5 Jan 94 11:24:26 -0600 Received: from epwpc (epwpc.ppco.com) by ppco.com (4.1/SMI-4.1) id AA26575; Wed, 5 Jan 94 11:25:12 CST Message-Id: <9401051725.AA26575@ppco.com> X-Sender: epw@charon.ppco.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 05 Jan 1994 11:25:32 +0000 To: chemistry@ccl.net From: epw@ppco.com (Eric P. Wallis) Subject: Calculating Excess Enthalpies Cc: epw@ppco.com X-Mailer: Dear Netters, I am looking for some references/suggestions on calculating excess enthalpies for binary mixtures using molecular simulations (MC/MD). I am Studing polar/non-polar mixtures. Any help would be appreciated. Please respond to me and I will summarize to the net. Thanks in advance. *************************************************************** Dr. Eric P. Wallis Computational Chemistry Phillips Petroleum Company Phone # (918)-661-7956 331A PL FAX: (918) 662-1097 Bartlesville, OK 74004 email: epw@ppco.com *************************************************************** From lhuber@ncsa.uiuc.edu Wed Jan 5 12:49:42 1994 Received: from newton.ncsa.uiuc.edu for lhuber@ncsa.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id LAA28322; Wed, 5 Jan 1994 11:57:40 -0500 Received: from heidi.ncsa.uiuc.edu by newton.ncsa.uiuc.edu with SMTP id AA04587 (5.65a/IDA-1.4.2 for chemistry@ccl.net); Wed, 5 Jan 94 10:57:38 -0600 Message-Id: <9401051657.AA04587@newton.ncsa.uiuc.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 5 Jan 1994 11:00:26 -0600 To: chemistry@ccl.net From: lhuber@ncsa.uiuc.edu (Lee Huber) Subject: re: What are the "Dow"s and what are the "Du Pont"s ??? In response to the request by Mingzuo Shen : >Hi all, > > In newspapers, magazines, advertisements, etc. I hear or the other> Dow. There are a lot of "Dow" chemical companies. ............. As a recent retiree from and consultant to the Dow Chemical Company, I will try to give you a little information about the "Dows". The headquarters of the Dow Chemical Company is in Midland, MI and where it could be addressed for job inquiries is: HR- Technical Recruiting Dow Chemical Company Employee Development Center Midland, MI 48674. This group recruits for Dow USA, Dow Plastics, and various divisions. Midland, MI has Central Research and Michigan R&D. This site has activities on polymers, monomers, inorganic chemicals, organic chemicals, and analytical methods. There is an active computational chemistry and engineering group. Additional R&D and production sites for Dow USA are: Dalton, GA: carpet backing. Granville, OH: films and foam. Freeport, TX: monomers, polymers, catalysts, inorganic and organic chemicals, major research site including computational chemistry. Plaquemine, LA: similar to Freeport but smaller. Dow USA has recently undergone a downsizing and it is probable that hiring will be slow next year. Some other "Dows" are: Dow Corning Corporation, Midland, MI: A 50-50 joint venture between Dow Chemical and Corning Glass companies. This is an independent Fortune 100 company with its own board and direction. Its activities are in the organo-silicon chemistry area including polymers, sealants, adhesives, surfactants etc. Marion Merrell Dow Inc., 9300 Ward Parkway, Kansas City, MO 64114: My understanding is that this is a wholly owned but independent subsidiary of Dow resulting from a combination of the pharmaceutical businesses acquired from Marion and Merrell with the Dow pharmaceutical business. This is a pharmaceutical company with R&D and mfg in MO and OH. Computational chemistry and drug modeling is included in their activities. DowElanco, 4040 Vincennes Circle, PO Box 681428, Indianapolis, IN 46268: This is a 70-30 joint venture between Dow and Eli Lilly and is an independent subsidiary company with its own management. It does mfg and R&D on agricultural products. DowBrands, Inc., Indianapolis, IN: Mfg various consumer products, cleansers, films, etc. Essex Specialty Products, Inc., Clifton, NJ: Adhesive systems. In addition there are global sites in Canada, Europe, Pacific, and South America. Hope this helps. Lee Huber ---------------------------------------------------------------------- Lee M. Huber e-mail: lhuber@ncsa.uiuc.edu HPC Management/NCSA voice: 217-244-4697 605 East Springfield Ave., 128CAB fax: 217-244-4694 Champaign, IL 61820 ---------------------------------------------------------------------- From flicker%colloid.engin.umich.edu@srvr4.engin.umich.edu Wed Jan 5 13:47:41 1994 Received: from srvr4.engin.umich.edu for flicker%colloid.engin.umich.edu@srvr4.engin.umich.edu by www.ccl.net (8.6.4/930601.1506) id NAA29184; Wed, 5 Jan 1994 13:29:50 -0500 Received: from colloid.engin.umich.edu by srvr4.engin.umich.edu (5.67/1.35) id AA18212; Wed, 5 Jan 94 13:29:50 -0500 From: Received: by colloid.engin.umich.edu (5.67/1.35) id AA22273; Wed, 5 Jan 94 13:29:49 -0500 Date: Wed, 5 Jan 94 13:29:49 -0500 Message-Id: <9401051829.AA22273@colloid.engin.umich.edu> To: chemistry@ccl.net Subject: Problems using shake on bonds containing hydrogen atoms. I am using Amber to study lipid bilayer membranes. I have used all atom models. I am having problems with the shake routine crashing during the simulation and It always involves a c-h bond in one of the tail groups. After changing alot of the simulation parameters (time step etc.) and having no success I found that increasing the hydrogen's mass to two solved the shake problem. Does anyone have any ideas on what is the problem. Also are there any special shake algorithms that I could use for bond containing hydrogens. Thanks Scott Flicker From lim@rani.chem.yale.edu Wed Jan 5 13:53:58 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.4/930601.1506) id NAA29265; Wed, 5 Jan 1994 13:38:59 -0500 Received: by rani.chem.yale.edu; Wed, 5 Jan 94 13:38:53 -0500 From: Dongchul Lim Message-Id: <9401051838.AA05241@rani.chem.yale.edu> Subject: Gaussian's SCRF method To: chemistry@ccl.net (Computational Chemistry) Date: Wed, 5 Jan 94 13:38:52 EST X-Mailer: ELM [version 2.3 PL11] A bunch of simple questions regarding ab initio and Gaussian: 1. What is the newest version of Gaussian? Will Gaussian 94 be released? 2. What are the capabilities of Gaussian's Self-Consistent Reaction Field (SCRF) method? Gaussian 92 can do geometry optimization and frequency calculation in solution at HF level. Only energies for solvated systems can be calculated at MP2 and QCI levels. I wonder if the newest gaussian can do geometry optimization and frequency calculation with CASSCF method. I'm especially interested in what can be done with SCRF at CASSCF level. 3. Can anyone recommend books or reviews which explains MC and CAS SCF very well? -D. Lim Dept of Chem., Yale Univ., New Haven, CT 06511 From stoutepf@chemsci1.es.dupont.com Wed Jan 5 14:47:58 1994 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.es.dupont.com by www.ccl.net (8.6.4/930601.1506) id OAA29958; Wed, 5 Jan 1994 14:24:24 -0500 Received: by gatekeeper.es.dupont.com (5.65/ULTRIX-mjr-062991); id AA11606; Wed, 5 Jan 94 14:24:10 -0500 Received: from [138.196.64.95] (chem95.es.dupont.com) by chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com (4.1/SMI-4.1) id AA05297; Wed, 5 Jan 94 14:22:29 EST Message-Id: <9401051922.AA05297@chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Reply-To: stoutepf@chemsci1.es.dupont.com X-Organization: The Du Pont Merck Pharmaceutical Company X-Mailer: Eudora 1.4 Date: Wed, 5 Jan 1994 14:23:11 -0500 To: chemistry@ccl.net From: stoutepf@chemsci1.es.dupont.com (Pieter Stouten) Subject: Re: Calculating Excess Enthalpies On Wed, 05 Jan 1994, Eric P. Wallis wrote: >I am looking for some references/suggestions on calculating excess >enthalpies for binary mixtures using molecular simulations (MC/MD). I am >Studing polar/non-polar mixtures. Any help would be appreciated. > You may want to check out: P.F.W. Stouten & J. Kroon, "Computation Confirms Contraction: A Molecular Dynamics Study of Liquid Methanol, Water and a Water-Methanol Mixture," Mol. Simulation 5 (1990) 175-179. We calculated excess enthalpies and volume contraction. Both are quite straightforward. For some strange reason Molecular Simulation is hard to come by in USA. If you want I can send you a reprint. Please let me know. Cheers, Pieter. Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- ARA/Fax: +1 (302) 695 4324 || Poul Anderson E-mail: stoutepf@chemsci1.es.dupont.com || Internet Shogi Server: kzinti || From shenkin@still3.chem.columbia.edu Wed Jan 5 14:56:37 1994 Received: from mailhub.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.4/930601.1506) id OAA29828; Wed, 5 Jan 1994 14:11:37 -0500 Received: from still3.chem.columbia.edu by mailhub.cc.columbia.edu with SMTP id AA14922 (5.65c+CU/IDA-1.4.4/HLK for chemistry@ccl.net); Wed, 5 Jan 1994 14:11:29 -0500 Received: by still3.chem.columbia.edu (930416.SGI/930416.SGI.AUTO) for @cunixf.cc.columbia.edu:chemistry@ccl.net id AA03958; Wed, 5 Jan 94 14:10:52 -0500 Date: Wed, 5 Jan 94 14:10:52 -0500 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9401051910.AA03958@still3.chem.columbia.edu> To: lhuber@ncsa.ncsa.uiuc.edu (Lee Huber), chemistry@ccl.net Subject: re: What are the "Dow"s and what are the "Du Pont"s ??? > From: lhuber@ncsa.uiuc.edu (Lee Huber) > As a recent retiree from and consultant to the Dow Chemical Company, I will > try to give you a little information about the "Dows". .... > Dow Corning Corporation, Midland, MI: A 50-50 joint venture between Dow > Chemical and Corning Glass companies.... Now for a little bit on the Cornings. Corning Glass has been a real innovator in the glass industry. In the 1930's, Corning scientists developed several new products made from glass, and commercialized them by means of joint venture: Owens-Corning: joint venture with Owens-Illinois to commercialize fibrous glass ("Fibreglas", TM). I used to work for Owens-Corning (except I was an expert on asphalt -- don't ask; it's a long story. :-) ) Dow-Corning: joint venture with Dow Chemical to commercialize silicones (perhaps the original discoveries were due to Dow in this case; I don't know) Pittsburgh-Corning: joint venture with PPG (I think) to commercialize foamed glass (used for high-temp. insulation; made, I think, by dumping graphite into a glass melt, where it forms CO2; hmmm -- there must be the equivalent of an emulsifier to stabilize the foam....) I think there was also a joint venture to commercialize those glass bricks seen on the facades of art-deco buildings on the Grand Concourse and West End Avenue, but if so, I don't know its name. Of course, getting a little closer to home, Corning now owns Biosym, but this was an acquisition, not a joint venture. Yours in Corporate History, -P. ********** "Democracy: The theory that the common people know what ********* ******** they want, and deserve to get it good and hard." (Mencken) ******** Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 From chiremv!andromeda!martine@uunet.UU.NET Tue Jan 4 18:00:14 1994 Received: from relay2.UU.NET for chiremv!andromeda!martine@uunet.UU.NET by www.ccl.net (8.6.4/930601.1506) id SAA21836; Tue, 4 Jan 1994 18:00:13 -0500 Received: from spool.uu.net (via LOCALHOST) by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA21733; Tue, 4 Jan 94 18:00:11 -0500 Received: from chiremv.UUCP by uucp6.uu.net with UUCP/RMAIL (queueing-rmail) id 175847.26931; Tue, 4 Jan 1994 17:58:47 EST Received: from andromeda by chiron.com (4.1/SMI-4.1) id AA01482; Tue, 4 Jan 94 14:19:59 PST Received: by andromeda (920330.SGI/911001.SGI) for chiremv!uunet!ccl.net!chemistry-request id AA10166; Wed, 5 Jan 94 14:13:19 -0800 Date: Wed, 5 Jan 94 14:13:19 -0800 From: chiremv!andromeda!martine@uunet.UU.NET (Eric Martin) Message-Id: <9401052213.AA10166@andromeda> To: chemistry@ccl.net Subject: Re: What are the "Dow"s and what are the "Du Pont"s ??? Most of the " Dow's" are joint ventures (JV) or mergers between Dow and other companies. For example, Dow-Corning is a JV with Corning. DowElanco is a JV of Dow's and Lilly's agriculture departments (Elanco is an acrynim for Eli Lilly ANd CO). Merrion-Merril-Dow is a merger of several small drug companies with Dow's pharma department. Dow also has several fairly independent "operating units" such as DowBrands that make household products like Saran Wrap and Dow bathroom cleaner (scrubbing bubbles). I think Texsize (e.g. "Spot Lifter") might be part of DowBrands. Dow Well made oil drilling things, but I don't think they exist any more. Each of these "Dow"s is fairly autonomous, and Dow's main connection to them is owning lot's of equity. I hope this helps. Cheers, -Eric From epw@ppco.com Wed Jan 5 17:47:46 1994 Received: from newton.ncsa.uiuc.edu for epw@ppco.com by www.ccl.net (8.6.4/930601.1506) id RAA05518; Wed, 5 Jan 1994 17:46:11 -0500 Received: from ppco.com by newton.ncsa.uiuc.edu with SMTP id AA01956 (5.65a/IDA-1.4.2 for chemistry@ccl.net); Wed, 5 Jan 94 16:46:10 -0600 Received: from epwpc (epwpc.ppco.com) by ppco.com (4.1/SMI-4.1) id AA29211; Wed, 5 Jan 94 16:46:56 CST Message-Id: <9401052246.AA29211@ppco.com> X-Sender: epw@charon.ppco.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 05 Jan 1994 16:47:17 +0000 To: chemistry@ccl.net From: epw@ppco.com (Eric P. Wallis) Subject: Mixing Rules X-Mailer: Dear Netters, I am looking for different mixing rules (besides the geometric and arithmetic types) for Lennard-Jones epsilon and sigma parameters. Any references and or suggestions would be useful. Please reply to me and I will summarize to the net. Thanks in Advance. *************************************************************** Dr. Eric P. Wallis Computational Chemistry Phillips Petroleum Company Phone # (918)-661-7956 331A PL FAX: (918) 662-1097 Bartlesville, OK 74004 email: epw@ppco.com *************************************************************** From yuan@picasso.ucsf.EDU Wed Jan 5 19:47:37 1994 Received: from cgl.ucsf.EDU for yuan@picasso.ucsf.EDU by www.ccl.net (8.6.4/930601.1506) id TAA06246; Wed, 5 Jan 1994 19:28:23 -0500 From: Received: from georgia.ucsf.edu by cgl.ucsf.EDU (8.6.4/GSC4.24) id PAA19719 for ; Wed, 5 Jan 1994 15:37:17 -0800 Received: from localhost by georgia.ucsf.edu (8.6.4/GSC4.23) id PAA07721; Wed, 5 Jan 1994 15:37:13 -0800 Date: Wed, 5 Jan 1994 15:37:13 -0800 Message-Id: <199401052337.PAA07721@georgia.ucsf.edu> To: CHEMISTRY@ccl.net, major@dino.qci.bioch.bcm.tmc.edu, sauer@organik.uni-erlangen.de, desimone@akocoa.enet.dec.com Subject: Summary of 1994 conferences list Cc: yuan@picasso.ucsf.EDU Dear Netters, I have posed a question about 1994 conference information. Here is the summary that I have. Thanks for people who supplied me helpful informations. Sorry for the length of the summary! Happy new year! Wish you all enjoy your research! >original question >Dear Netters, > >I would like to get a list of 1994 conferences in molecular modeling. >Is there any anonymous FTP site that I can get informations about 1994 >conferences? I have tried anonymous-access FTP to CCSUN.UNICAMP.BR >(FTP diectory of Medical Informations and Computing Conferences) but >failed. > >I am a postdoc doing research on CADD (computer aided drug design) with >DNA-Drug complex and would like to find out good conferences to present >my results in 1994. > >I can summarize the answer if people are interested in the answers that I >received. Thanks for your time in advance. ------------------------------------------------------ Line of [][][][][][][][][] separates the conferences according to the date. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: Hong Ma (Date: Wed, 1 Dec 93 08:38:33) Date:Monday, January 24, 1994 MOLECULAR MODELING WORKSHOP Presented by MCNC's North Carolina Supercomputing Program and Molecular Simulations, Inc. MCNC and Molecular Simulations, Inc. (MSI) are pleased to announce a workshop on molecular modeling. The workshop will involve hands-on training for QUANTA/CHARMm molecular modeling software. Techniques to be demonstrated include: - Conformational Searching - Homology Modeling - Molecular Dynamics - Development of QSAR Models QUANTA/CHARMm is an integrated program combining molecular graphics, construction and simulations, and simulated structural behavior of small and large molecular systems. QUANTA includes protein modeling and polymer dynamics packages as part of its core functionality and is fully integrated with the CHARMm computational program for molecular mechanics and dynamics. The workshop will be held Monday, January 24, 1994, from 8:45 a.m. to 5:00 p.m. Seminar attendance is limited to 15 due to the number of workstations available in the MCNC training lab. Cancellations must be made at least two weeks prior to the seminar to receive a refund. Lunch will be provided. Registration is based upon receipt of payment and a completed registration form. To register for the course, complete the registration form attached and return it with a check or money order for $20.00 payable to MCNC to: QUANTA/CHARMm Seminar Attn. Linda Melville North Carolina Supercomputing Program P.O. Box 12889 Research Triangle Park, NC 27709-2889 For technical information concerning this presentation contact Hong Ma via e-mail (hongma@mcnc.org) or phone (919/248-1176). For registration information contact Linda Melville via e-mail (linda@mcnc.org) or phone (919/248-1133). QUANTA and CHARMm are registered trademarks of Molecular Simulations Inc. REGISTRATION FORM Name: Organization: Street: City: State: Zip: Telephone: FAX: E-mail: Payment Method: _____ Check or money order (make payable to MCNC) _____ Purchase Order (please attach) QUANTA and CHARMm are registered trademarks of Molecular Simulations Inc. ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: Medicine Meets Virtual Reality II: INTERACTIVE TECHNOLOGY AND HEALTHCARE: VISIONARY APPLICATIONS FOR SIMULATION, VISUALIZATION, ROBOTICS January 27-30, 1994, San Diego Marriott Hotel & Marina Sponsored by UCSD, 23 hours Category 1 CME credit, $390 until December 31, $450 after, call 619/751-8841, fax 751-8842, or E-mail 70530,1227@compuserve.com for information THURSDAY, January 27, three workshops offered simultaneously: I. BIOLOGICAL INFORMATICS, Hans B. Sieburg, Ph.D., Chair, Participants: Sheldon Ball, Floyd Bloom, Michael Huerta, Ralph Martinez, Jack Park, Stella Veretnik, W. Ziarko II. MASSIVELY PARALLEL PROCESSING COMPUTERS FOR MEDICAL TECHNOLOGY DEVELOPMENT Makoto Nonaka, M.D., Ph.D., Chair, Participants: Adrian King, Patrick Chang, Michael Gribskov, Russ Altman, Tom Brotherton III.INTERACTIVE TECHNOLOGIES IN HEALTHCARE: THE "BIG PICTURE" Dave Warner, Chair FRIDAY, January 28 TECHNOLOGY ASSESSMENT: Who Will Pay and Why? Diane S. Millman, J.D., Paul Radensky, M.D., J.D., John E. Abele, Steven T. Charles, M.D., Mark Wiederhold, M.D., Ph.D., Faina Shtern, M.D., Melvyn Greberman, M.D., MPH DATA FUSION: More Than the Sum of the Parts. Don Stredney, Hans B. Sieburg, Ph.D., Mark Wiederhold, M.D., Ph.D. APPLICATIONS: New Visions for New Technologies. Col. Richard M. Satava, M.D., Joseph M. Rosen, M.D., Harvey Eisenberg, M.D., Michael D. Doyle, Ph.D., Walter J. Greenleaf, Ph.D., John P. Brennan, M.D., Kenneth Kaplan, Beth A. Marcus, Ph.D., Suzanne Weghorst, Christopher C. Gallen, M.D., Ph.D. SURGERY: Images of the New Paradigm. Glenn M. Preminger, M.D., John Flynn, Adrie C.M. Dumay, Ph.D., David Hon, Jonathan R. Merril, M.D., Zoltan Szabo, Ph.D., Michael Truppe, M.D., Patrick J. Kelly, M.D., Robert B. Lufkin, M.D., Leon Kaufman, Ph.D., Karun Shimoga, Ph.D., William E. Lorensen, Volker Urban, M.D., P. Mayer, N. M. Huewel, M.D. SATURDAY, January 29 EDUCATION AND TRAINING: The Best and Highest Use. J.K. Udupa, Ph.D., Richard A. Robb, Ph.D., Jonathan Prince, D.D.S., Helene M. Hoffman, Ph.D., Michael J. Ackerman, Ph.D. INTERFACE: Speaking the Same Language. Nathaniel I. Durlach, Dave Warner, Col. Richard M. Satava, M.D., Myron Krueger, Ph.D., Walter J. Greenleaf, Ph.D., Paul Cutt, Narender P. Reddy, Ph.D., Scott Hassan, Alan Barnum-Scrivener, John Peifer, M.A. TELEROBOTICS: Reach Out and Touch Something. Ian Hunter, Ph.D., Paul S. Schenker, Ph.D., Elmar H. Holler, Steven T. Charles, M.D., Bela L. Musits, Hugh Lusted, Ph.D., Janez Funda, Ph.D., Yulun Wang, Ph.D. SUBMITTED PAPERS: Gabriele Faulkner, Ph.D., Uwe G. Kuehnapfel, Ph.D., Matthias Wapler, R. Bowen Loftin, Ph.D., Jaren Parikh, Kurt R. Smith, D.Sc., Bruce Kall, M.S., Donald W. Kormos, Ph.D., David W. Cloyd, M.D., Penny Jennett, Ph.D., Lauren Gabelman, M.S., Joshua Lateiner, Anthony M. DiGioia III, M.D., Joseph B. Petelin, M.D., Timothy Poston, Erik Viirre, M.D., Ph.D., Mark Bolas, A. David Johnson, Ph.D., Brian D. Athey, Ph.D. SUNDAY, January 30 TELEMEDICINE: The Global Health Community. Dave Warner, Michael F. Burrow, Jay H. Sanders, M.D., Ralph Martinez, Ph.D., William J. Dallas, Ph.D., John D. Hestenes, Ph.D., Rudy Mattheus, M.Sc., Georges J.E. De Moor, M.D., Jens P. Christensen, M.SE., MBA SUMMARY DISCUSSION: Improving Quality, Continuity, and Access to Healthcare While Reducing Cost. Faina Shtern, M.D., Col. Richard M. Satava, M.D., Makoto Nonaka, M.D., Ph.D., Nathaniel I. Durlach, John D. Hestenes, Ph.D., Rudy Mattheus, M.Sc., Melvyn Greberman, M.D., MPH EXHIBITS: Advanced Visual Systems, Inc., Artma Biomedical, Inc., BioControl Systems, Inc., Computer Motion, Inc., Dimension Technologies, Inc., Engineering Animation, Inc., XTensory, Inc., High Techsplanations, Inc., Image Technology Associates, Inc., Immersion Corp., IVI Publishing, IXION, Kaiser Medical Optics, Inc., Shooting Star Technology, Silicon Graphics, Inc., SONY Medical Systems, Inc., Stealth Technologies, Inc., Pixys, Inc., Virtual Vision ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: adit@kodak.com (Adi Treasurywala)( Date: Mon, 4 Oct 93 15:51:42) Date: Monday Feb 21 to Friday Feb 25 1994 FIRST ANNOUNCEMENT FOURTH BIENNIAL WORKSHOP ON MOLECULAR MECHANICS AND MOLECULAR DYNAMICS Place: The Supercomputer Computations Research Institute, Florida State University, Tallahassee, Florida Plenary Speaker who have accepted invitations so far: D.L.Beveridge Jack Dunitz Thomas Halgran Warren Hehre Kendall Houk Adi Treasurywala Invited Speakers who have accepted invitations so far: J.E.Anderson, J.Phillip Bpwen, Helena Dodzuik, Frank Leusen, Wayne Mattice, Dora Schnur, Terry Stouch, S.Swaminathan, Henk van der Plas, Bastian van de Graaf, David M. Gagne, David C. Doherty, Douglas A. Smith, Hubert Bodot. TOPICS: New developments in the quantitative computational modeling of molecular structure, molecular dynamics, energies (thermodynamics) including solvent effects, polymers, including biopolymers, inorganic systems. It is expected that the studies will reflect new approaches in the use of molecular mechanics or molecular dynamics rather than applications of well-developed techniques. Developments in the use of ab initio calculations in modeling are appropriate. PROGRAM: Monday evening: Reception. Tuesday through Friday noon: Scientific sessions Tuesday through Thursday: Vendor exhibits combined with electronic posters (see below) POSTERS: Contributed conventional posters will be displayed. ELECTRONIC POSTER SESSION:Please send all requests to take part in this new event no later than October 31 1993 to Adi M Treasurywala,Sterling Winthrop Inc,1250 South Collegeville Road, PO Box 5000, Collegeville, PA 19426-0900,Voice (215)983-6610 FAX (215)983-5559, INTERNET adit@kodak.com stating the software, hardware and approximate time requirements. ALL OTHER INQUIRES TO DELOS DETAR, DEPT. OF CHEMISTRY, FLORIDA STATE UNIVERSITY, TALLAHASSEE FL 32306-3006 TEL (904)644-3709. FAX (904)644-8281 detar@mailer.fsu.edu Acceptance cannot be guaranteed. Deadline January15 1994. CONTRIBUTED TALKS: A few additional contributed talks may be accomodated. FEES: The workshop fee is $350 ($325 if received before January 15 1994). For those whose talks/posters have been accepted the fees will be $250. Student rate $150. Fees will cover a hospitality reception on March 26 continental breakfasts 4 days lunches 3 days coffee breaks and conference banquet. Registration Form Molecular Mechanics and Molecular Dynamics 1994 Program # 1902994 To register, please complete this form and mail it with your payment (checks made payable to Florida State University) to: Conference Registrar, Florida State Conference Center, Florida State University, Tallahassee FL 32306-2027. For registration information, please call 904-644-3806. For information about the program, please call Pat Meredith at 904-644-1866, or by e-mail at meredith@scri.fsu.edu.. Name:____________________________________ Social security #: _______________________(This is not essential, but will speed the process if you require a reimbursement of fees) Organization: _________________________________________ Address: _____________________________________________ _________________________________________________ Phone: ______________________ Fees: $325 before January 15, 1994 $350 after January 15, 1994 $150 for students $250 for those whose contributed talks or posters are accepted I wish to pay my fee of $______by ___MasterCard, or ___Visa Acct. # _________________________ Exp. Date ________________ Signature: __________________________________________ Please note, the university adds a 2% service fee for credit card payments --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: kcross@cas.org (Kevin P. Cross Ext. 3192)(Date: Wed, 1 Sep 93 20:46:23) Date: March 13-18, 1994. American Chemical Society Meeting, Scientific Visualization and Multimedia Place: San Diego, CA Purpose: To highlight recent applications of scientific visualization or multi-media methods towards solving chemical problems of commercial or academic interest. Emphasis will be placed on molecular modeling and computational chemistry. Format: The organizers particularly encourage presentations illustrating the application of visualization and multi-media methods to solve specific chemical structure problems. Presentations which describe general methods for appropriately applying visualization methods are also welcome. Users of commercial products describing visualization of their research are welcome. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (March 13-18) 1994 meeting of the American Chemical Society in San Diego, CA. This is an invited symposium but their are a limited number of openings for additional speakers available. Please submit a draft of proposed to topics to one of the organizers by September 30th. Organizers: Kevin P. Cross James W. Cooper Weige Xue Chemical Abstracts Service IBM Research Division Autodesk P.O. Box 3012 T. J. Watson Research Center 2320 Marinship Way 2540 Olentangy River Road Yorktown Heights, New York Sausalito, CA Columbus, OH 43210 10598 94565 kcross@cas.org jmcnmr@watson.ibm.com weigex@autodesk.com -------CALL FOR ABSTRACTS------- ----------SECOND NOTICE--------- Announcing a call for abstracts for a symposium to be held at the National Meeting of the American Chemical Society in San Diego, CA, March 13-18,1994 entitled: From: "Joseph J. Urban" (Date:Tue, 21 Sep 93 12:36:44) "COMPUTATIONAL ORGANIC CHEMISTRY" SPONSORS: ACS Divisions of Computers in Chemistry and Organic Chemistry CHAIRS: K.N. Houk (UCLA) and J.J. Urban (US Army ERDEC) FEATURED SPEAKERS WILL INCLUDE: N. L. Allinger U. of Georgia R. Bader McMaster Univ. C. Cramer Univ. of Minnesota J. Damewood Zeneca Pharmaceuticals G. Frenking Marburg J. Gao SUNY, Buffalo W. Jorgensen Yale J.A. McCammon Houston Q. McDonald Columbia L. Radom Canberra D. Salahub Montreal T. Stouch Bristol Myers-Squibb and many more... TO SUBMIT AN ABSTRACT: Send 4 copies of a 150-word abstract (original on ACS abstract form) by Oct. 29, 1993 to one of the chairmen: J.J. Urban U.S. Army Edgewood Research, Development & Engineering Center SCBRD-RTC (Bldg. E3160) Aberdeen Proving Ground, MD 21010-5423 410-671-3332 K.N. Houk Department of Chemistry and Biochemistry University of California, Los Angeles 405 Hilgard Ave. Los Angeles, CA 90024-1569 --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Mar. 13-18, 1994 207th American Chemical Society Meeting,San Diego, CA. Conference: Application of Computer-Aided Molecular Design in Chemicals, Materials, and Pharmaceuticals. Contact CHuck Reynolds, Rohm & Haas Co, 727 Norristown Rd. Spring House, PA 19477 (215-283-2315), e-mail:rs0chr@rohmhaas.com or Kate Holloway, Bldg. 42-3, Merck Research Labs, West Point, PA 19486, ph. 215-652-7425), e-mail: kate_holloway@merck.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: April 10-15, 1994 The 35th ENC Experimental Nuclear Magnetic Resonance Conference Place: The Asilomar Conference Center, Pacific Grove, California Deadline:Jan, 7,1994 Registration: ENC Registration, 815 Don Gaspar Avenue, Santa Fe, NM 87501 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Apr. 27 - 29, 1994 15th Annual West Coast Theoretical Chemistry Conference Place:Sandia National Laboratories, Livermore, California This is the preliminary announcement of the West Coast Theoretical Chemistry Conference (WCTCC). The WCTCC brings together theoretical chemists with a wide range of interests including quantum chemistry, classical and quantum dynamics, and statistical mechanics. The conference is organized into five sessions, each with an invited speaker and several short contributed talks. Additionally there will be two extended poster sessions, a banquet, and a conference reception. Participation by students and post-docs is especially encouraged. Limited funds will be available to help with their conference expenses. The 1994 WCTCC invited speakers are: Prof. Jan Almlof, Univ. Minnesota Prof. William Hase, Wayne State Univ. Prof. Toshiko Ichiye, Washington State Univ. Prof. Peter Kollman, Univ. Calif., San Francisco Prof. Doreen Leopold, Univ. Minnesota For a conference registration form, please send your name, address, and email address to Dr. Michael Colvin, Sandia National Laboratories via email (mecolv@ca.sandia.gov) or fax (510-294-2234). Registration materials will be sent out in early January. If you have additional questions about the conference, please phone Dr. Celeste Rohlfing, Sandia National Laboratories at (510) 294-2763. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: Date:24-28 April 1994 FIRST WORLD CONGRESS ON COMPUTATIONAL MEDICINE, PUBLIC HEALTH, AND BIOTECHNOLOGY Place:Hyatt Regency Hotel, Austin, Texas Due to a confusion in the electronic distribution of the congress announcement and deadlines, as well as incorrect deadlines appearing in a number of society newsletters and journals, we are extending the abstract submission deadline for this congress to 31 December 1993. We apologize to those who were confused over the differing deadline announcements and hope that this change will allow everyone to participate. For congress details: To contact the congress organizers for any reason use any of the following pathways: ELECTRONIC MAIL - compmed94@chpc.utexas.edu FAX (USA) - (512) 471-2445 PHONE (USA) - (512) 471-2472 GOPHER: log into the University of Texas System-CHPC select the Computational Medicine and Allied Health menu choice ANONYMOUS FTP: ftp.chpc.utexas.edu cd /pub/compmed94 (all documents and forms are stored here) POSTAL: Compmed 1994 University of Texas System CHPC Balcones Research Center 10100 Burnet Road, 1.154CMS Austin, Texas 78758-4497 SUBMISSION PROCEDURES: Authors must submit 5 copies of a single-page 50-100 word abstract clearly discussing the topic of their presentation. In addition, authors must clearly state their choice of poster, contributed paper, tutorial, exhibit, focused workshop or birds of a feather group along with a discussion of their presentation. Abstracts will be published as part of the preliminary conference material. To notify the congress organizing committee that you would like to participate and to be put on the congress mailing list, please fill out and return the form that follows this announcement. You may use any of the contact methods above. If you wish to organize a contributed paper session, tutorial session, focused workshop, or birds of a feather group, please contact the conference director at mwitten@chpc.utexas.edu . The abstract may be submitted electronically to compmed94@chpc.utexas.edu or by mail or fax. There is no official format. If you need further details, please contact me. Matthew Witten Congress Chair mwitten@chpc.utexas.edu ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Date: May 2-4, 1994 The AVS '94 International User Group Conference Place: Boston, MA. Among the many technical and developers tracks, there is a general track being chaired by Doug Smith. The six talks which have been accepted for this track are: 1. Visualizing Properties of Atomic and Molecular Systems in AVS, Ken Flurchick, Lee Bartolotti and Mark Reed 2. Visualizing Time Dependant Data from Molecular Dynamics Simulations using AVS, Upul Obeysekare, Chas Williams and Robert Rosenberg 3. A Visualization Environment for Atomic Arrangement and Materials Design, Dr. S. A. Khaddai Blackett 4. Quasicrystal Modeling Using AVS Takashi Soma and Yasunari Watanabe 5. Processing and Visualization of Infared Images, Dr Yeng Bun 6. Visualization of Thermodynamic Properties of Gases, Mark Reed and Ken Flurchick Poster presentations are currently being solicited and reviewed for acceptance. For more information on submitting a poster or for information about the conference in general, contact me via any of the means below. Douglas A. Smith Assistant Professor Department of Chemistry and member, Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: EDGECOMK@QUCDN.QueensU.CA Date: May 21 - 25, 1994 2nd Canadian Computational Chemistry Conference Deuxieme Conference Canadienne en Chimie Computationelle Place: Queen's University, Kingston, Ontario, Canada This is the first announcement of the 2nd C54 and the first call for contributed papers and posters. The C54 brings together Computational Chemists from academia, government, and industry from around the world for the purpose of exchanging new ideas, methods, and techniques for the advancement of Computational Chemistry. The program is divided into four general subject areas: Applications of Computational Chemistry: Biological, Pharmaceutical, Materials Science, and Chemical Electronic Structure Computations: Density Functional Theory and Ab Initio Methods Collision and Dynamics Computations Current and Future Trends The conference will consist of invited talks, contributed talks and poster sessions. As well, there will be equipment and software vendor exhibits. Preliminary estimates of registration costs are: Plan A: $335.00 (CDN) includes accommodation (4 nights), breakfasts, lunches and coffee breaks Plan B: $200.00 (CDN) includes lunches and coffee breaks Final costs may vary slightly and will be quoted in the second announcement. The Plan A accommodation consists of a single room in the university residence. Hotels and restaurants are within walking distance. Participation by post-doctoral fellows and graduate students is especially encouraged. Kingston is accessible by plane, train, and bus directly from Toronto and Montreal. For a conference registration form and/or further information, send your name, address, and email address to: Dr. Ken Edgecombe Dept. of Chemistry cccc94@qucdn.queensu.ca Queen's University Kingston, Ontario FAX (613) 545-6669 Canada K7L 3N6 Organizing Committee for the 2nd C54: A. D. Becke, K. E. Edgecombe, V. H. Smith, Jr., D. M. Wardlaw, D. F. Weaver, Dept. of Chem., Queen's University -------------------------------------- Name: .............................................................. Address: ........................................................... ........................................................... ........................................................... e-mail: ............................................................ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: May, 23-27, 1994 First European Conference on Computational Chemistry Place:Nancy, France Fax:(33) 43 31 59 45 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: (Date: Tue, 21 Dec 1993 10:06:05) Date: May 29-June 3, 1994 NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS Place:Pittsburgh, Pennsylvania Deadline:March 31, 1994. Pittsburgh Supercomputing Center (PSC) is offering a five-day workshop on "Nucleic Acid and Protein Sequence Analysis," May 29-June 3, 1994. It is funded by a grant from the National Center for Human Genome Research of the National Institutes of Health. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in macromolecular sequence analysis. Emphasis will be on alignment of and pattern extraction from multiple sequences. Participants will gain practical experience on PSC's Cray C-90 and T3D in (1) comparing and aligning sequences, (2) identifying informative patterns in a set of sequences, and (3) using extracted informative patterns to identify related sequences. Researchers will also learn several approaches to database searching and multiple sequence alignment, how to use profile analysis effectively, and how to identify patterns in their sequences. Participants are encouraged to bring sequence analysis problems from their current research. Extensive documentation will be given at the outset on the VAX/VMS and UNICOS operating systems as well as on the specific programs to be employed in the workshop. No prior supercomputing experience is required. Workshop leaders are Dr. Gary Churchill, Cornell University, and Dr. Michael Gribskov, San Diego Supercomputing Center. A limited number of grants to cover travel and hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. The deadline for submitting applications is March 31, 1994. Enrollment is limited to 20 participants. An application form is below. Grants of supercomputing time to allow biomedical researchers to explore the appropriateness of supercomputing for their computational problems are available through a program funded by the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. * * * * * PITTSBURGH SUPERCOMPUTING CENTER NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS May 29-June 3, 1994 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) In order to attend the workshop, will you need funds for travel?___ lodging?___ Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. If you have requested travel funds, please include the cost of roundtrip air fare from your home to Pittsburgh and indicate the amount of travel funds you will need. ALL PARTICIPANTS WILL BE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Please return all application materials by MARCH 31, 1994 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, 412/268-4960, or send electronic mail to blankens@psc.edu. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] American Society for Biochemistry and Molecular Biology in May. Being held in Washington , DC. Telephone 301-530-7010 (FASEB) for info. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: Andrzej Sokalski Date: 6 23-26, 1994 FIRST ANNOUNCEMENT 3-rd Conference COMPUTERS IN CHEMISTRY '94 (June 23-26, 1994) covering sessions on CHEMOMETRICS IN ANALYTICAL CHEMISTRY COMPUTERS IN CHEMICAL TECHNOLOGY AND CHEMICAL ENGINEERING COMPUTERS IN CHEMICAL EDUCATION MOLECULAR GRAPHICS EXPERT SYSTEMS AND DATABASES and other related topics including Workshop on COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS (June 25 - 26 1994) (satellite event of 8th International Congress of Quantum Chemistry in Prag, Czech Republic) Organized by Technical University of Wroclaw University of Wroclaw Place: The conference will be held in Wroclaw, major city in southwestern Poland (Lower Silesia). Wroclaw is connected by direct flights with Warsaw, Frankfurt and Dsseldorf as well as by train and bus transportation with other major European cities. About the conference Previous conferences COMPUTERS IN CHEMISTRY were held in Wroclaw in 1986 and 1988. The conference in 1994 will cover all aspects of computer applications in chemistry and related sciences focusing on review of recent software and hardware developments in this rapidly expanding interdisciplinary field as well as teaching computational chemistry. Student presentations are encouraged. Commercial hardware and software presentations are being planned too. Proceedings : Abstracts of all contributions will be printed in conference materials. Original scientific contributions will be published in special issue of international journal COMPUTERS & CHEMISTRY. The manuscripts should be submitted during first day of the conference at the registration desk. The manuscripts will follow the regular editorial and refereeing procedure. COMPUTERS & CHEMISTRY publishes papers on theoretical and experimental research representing developments in the application of information sciences, particularly computers and computational methods, to diverse problems addressed in all branches of chemistry. Besides research papers also application/software notes or software reviews are acceptable for publication in COMPUTERS & CHEMISTRY ****************************************************************** WORKSHOP ON COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS Wroclaw, June 25-26, 1994 part of the 3-rd conference "COMPUTERS IN CHEMISTRY" and Satellite Symposium of 8th International Congress of Quantum Chemistry (possible microbus transportation from Prague to Wroclaw on June 24, 1994) This workshop organized in collaboration with National Institute of Standards and Technology and Center for Advanced Research in Biotechnology in Gaithersburg, MD, USA is devoted to review recent progress in development of quantum chemical methods for modelling large molecular systems. Many chemical processes important for biotechnology or materials science can not be modelled now at molecular level due to the extensive size of molecular systems involved or unsufficient precision of contemporary computational methods. Therefore development of new methods and techniques extending existing boundaries for modeling may open new avenues for rational design of new biocatalysts and new materials with desired properties. Bringing together several leading scientists having important contributions in this field should open the possibility to initiate or expand ongoing collaborations, create future joint projects including academic and commercial sector and introduce graduate students into this rapidly growing field. Planned lectures will cover among others following topics: model potentials and reaction fields, applications of local density functionals in modelling chemical reactions, direct SCF, MP2 methods, molecular frozen fragment approach, treatment of relativistic effects, multicenter multipole expansions, design of optimal catalysts, modeling protein folding etc. Refereed contributions will be published in special issue of international journal COMPUTERS & CHEMISTRY. Preliminary registration form: [ ] I wish to receive the Second Circular [ ] I intend to attend the entire Conference (June 23-26, 1994) [ ] I intend to attend the workshop only (June 25-26, 1994) [ ] I wish to present an oral contribution [ ] I wish to present a poster [ ] I wish to demonstrate a program name of the hardware/software platform......................... [ ] I plan to submit a manuscript for publication in Computers & Chemistry Tentative Title of the Contribution: .................................................................. .................................................................. .................................................................. First name..................... Last Name ..................... Title.......................... Institution............................................... .................................................................. Postal address for correspondence ................................................................. .................................................................. Electronic mail: FAX Telephone Date Please respond until November 30, 1993 to : COMPUTERS IN CHEMISTRY W. Andrzej Sokalski - Conference Secretary Wroclaw Technical University I-30, room 314 A-3 Wyb. Wyspianskiego 27, 50-370 WROCLAW, POLAND e-mail: COMPCHEM@PLWRTU11.BITNET FAX (+48)-(71)-223664 tel. (+48)-(71)-202894, 202457  --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Sept. 4 - 9, 1994 There is also the main European Structure-Activity meeting in Barcelona Sept 4-9 1994 (contact: QSAR10@IMIM.ES). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Oct. 30 - Nov. 1, 1994 NMR as a Structural Tool for Macromolecules:current status and future directions Place: Indiana University -Purdue Unversity Indianapolis Deadline: Aug,1 , 1994 Tel:(317)278-1263 FAX:(317)274-2393 e-mail:PADMINI@INDYVAX.IUPUI.EDU Information from Uli who has the application form [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Dec. 17-21, 1994 There is a Eurasia conference in Kuala Lumpur 17-21 December 1994.It will have sessions on drug design and comp chem. It is sponsored by the Federation of Asian Chemical Societies and the Federation of European Chemical Societies. (contact: IKM fax 60-3-7189909) There are some lovely reorts nearby (eg the Sheraton on the island of Langkawi) for after the conference (I just came back from doing a similar thing!) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Date: Jun or July (date to be announced), 1995 There is also an international molecular design meeting in Queensland Australia (near the Great barrier Reef) in mid 1995. It will be sponsored by the US and European Molecular Graphics Societies (the 1994 meeting is in Chicago in July 1994) and the Royal Australian Chemical Institute (contact: me or Peter Andrews: p.andrews@mailbox.uq.oz.au). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: 15-Dec-1993 1001 One source is Chemical Design Automation News which gets published once a month. Telephone is 617-438-8464 (Stoneham, MA). They keep a pretty good list, but it is by no means complete. Other good sources would be societies related to your field. Suggestions: This Spring's ACS is having a lot of molecular modeling sessions, but it may be too late for you to get in. Tom Ferrin, in the CGL, is giving a talk there I believe. Tom is at UCSF. You might talk to him. American Society for Biochemistry and Molecular Biology in May. Being held in Washington , DC. Telephone 301-530-7010 (FASEB) for info. Application of Computer-aided Molecualr Design in Chemicals, Materials, and Pharmaceuticals in San Diego (held during ACS in San Diego (March 13-18) Biophysical Society Meeting in March in New Orleans Computational Biology Mtg in Texas (April 24-26) Bill DeSimone Education & Research Business Unit Molecular Sciences DEC [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: (Dr.) Dave Winkler There is a Eurasia conference in Kuala Lumpur 17-21 December 1994. It will have sessions on drug design and comp chem. It is sponsored by the Federation of Asian Chemical Societies and the Federation of European Chemical Societies. (contact: IKM fax 60-3-7189909) There are some lovely reorts nearby (eg the Sheraton on the island of Langkawi) for after the conference (I just came back from doing a similar thing!) There is also an international molecular design meeting in Queensland Australia (near the Great barrier Reef) in mid 1995. It will be sponsored by the US and European Molecular Graphics Societies (the 1994 meeting is in Chicago in July 1994) and the Royal Australian Chemical Institute (contact: me or Peter Andrews: p.andrews@mailbox.uq.oz.au). There is also the main European Structure-Activity meeting in Barcelona Sept 4-9 1994 (contact: QSAR10@IMIM.ES). I went to the one last year in Strasbourg and thought it was pretty good. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From: Wolfgang Sauer Dear Dr. Yate-Ching Yuan, sorry for taking so long, but our department just moved to new premises. A good source for info about upcoming conferences are the apropriate sections of "Chemical Design Application News" and the "Journal of Molecular Graphics". A few that I have on my notebook are the following: Verbier Rezeptorforschungi(receptor research) 10.-14.4. Zuerich Lock & Key 15.-16.4. Kingston, Ontario Computerchemie 21.-25.5. Nancy,France Computerchemie 23.-27.5. Lawrence, Kansas Macrocycles 12.-17.6. Prag Quantenchemie 19.-23.6. Birmingham Recognition 24.-29.7. [][][][][][][][][][][][][] End of Summary [][][][][][][][][][][][][] ----------------------------------------------------------------------- Dr. Yate-Ching Yuan C/O Thomas James Department of Pharmaceutical Chemistry Tel. 415-476-4378 Mail Stop 0446 Fax 415-476-0688 University of California internet: yuan@picasso.ucsf.edu San Francisco, CA 94143-0446 bitnet: yuan@picasso.ucsf.edu.bitnet ------------------------------------------------------------------------