From chuang@iris.bc.ntu.edu.tw Thu Jun 15 00:00:03 1995 Received: from TWNMOE10.Edu.TW for chuang@iris.bc.ntu.edu.tw by www.ccl.net (8.6.10/930601.1506) id XAA11818; Wed, 14 Jun 1995 23:46:12 -0400 Received: from iris.bc.ntu.edu.tw by TWNMOE10.Edu.TW (IBM VM SMTP V2R2) with TCP; Thu, 15 Jun 95 11:44:03 GMT Received: by iris.bc.ntu.edu.tw (931110.SGI.NOSTRIP/930416.SGI) for @twnmoe10.edu.tw:str-nmr@net.bio.net id AA04071; Thu, 15 Jun 95 11:47:41 -0700 Date: Thu, 15 Jun 1995 11:47:41 -0700 (PDT) From: "Chuang,Chyh-Chong" X-Sender: chuang@iris To: proteins@net.bio.net Cc: str-nmr@net.bio.net, chemistry@ccl.net, molmodel@net.bio.net Subject: Help me! How to contact with Latoxan that sale venoms Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: I am planning to buy a crude venom. But I know only it can be purchased from Latoxan in Frence. Does any one know the address or email of Latoxan ? Please help me to contact with them. Thanks all. I am not a member of Bionet, so please email to me here. ccchuang ============================================================ Chyh-Chong Chuang Institude of Biological Chemistry, Academia Sinica,Taipei, Taiwan ------------------------------------------------------------ P.O. BOX 23-106, Phone: (02) 362-0261 ext 2021 Taipei, Taiwan, Fax: (02) 363-5038 R.O.C. E-Mail: chuang@elan.bc.ntu.edu.tw ============================================================ From clkao@iris.bc.ntu.edu.tw Thu Jun 15 01:15:04 1995 Received: from TWNMOE10.Edu.TW for clkao@iris.bc.ntu.edu.tw by www.ccl.net (8.6.10/930601.1506) id BAA12953; Thu, 15 Jun 1995 01:12:55 -0400 Received: from iris.bc.ntu.edu.tw by TWNMOE10.Edu.TW (IBM VM SMTP V2R2) with TCP; Thu, 15 Jun 95 13:11:06 GMT Received: by iris.bc.ntu.edu.tw (931110.SGI.NOSTRIP/930416.SGI) for @twnmoe10.edu.tw:CHEMISTRY@ccl.net id AA04407; Thu, 15 Jun 95 13:14:56 -0700 Date: Thu, 15 Jun 1995 13:14:55 -0700 (PDT) From: Chai-Lin Kao To: CHEMISTRY@ccl.net Subject: Tyrosin Kinase Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear everyone. Recently, we want to develop a serious of inhbitor for EGF receptor correlated tyrosine kinase. I could not find out any 3D structure of this enzyme in PDB. I want know where I could get that data. If there is nothising available. We would like to use a similar enzyme to be alias. But we don't know how to choose a closest one. Where I could get these informations. Thank you very much. Truly Chih-Jung, Justin Chang Ph.D. School of Pharmacy College of Medicine National Taiwan University Taipei, Taiwan clkao@iris.bc.ntu.edu.tw From matsu@rdlgw.rdl.co.jp Thu Jun 15 01:45:04 1995 Received: from tia-gate.tia.ad.jp for matsu@rdlgw.rdl.co.jp by www.ccl.net (8.6.10/930601.1506) id BAA13217; Thu, 15 Jun 1995 01:35:36 -0400 Received: from icetia.tia.ad.jp by tia-gate.tia.ad.jp (8.6.11+2.5Wb2/3.3Wb+95040520) id OAA21548; Thu, 15 Jun 1995 14:35:27 +0900 Received: from gatortia.tohoku-inet.or.jp by icetia.tia.ad.jp (8.6.11+2.5Wb2/3.3Wb+95040520) id OAA14736; Thu, 15 Jun 1995 14:35:25 +0900 Received: by gatortia.tohoku-inet.or.jp (8.6.11+2.5Wb2/3.3Wb+95050111) id OAA08323; Thu, 15 Jun 1995 14:35:23 +0900 Received: from [150.0.1.3] by rdlgw.rdl.co.jp (4.2/6.4J.6) id AA18930; Thu, 15 Jun 95 13:49:00 JST Message-Id: <9506150449.AA18930@rdlgw.rdl.co.jp> Date: Thu, 15 Jun 1995 13:49:37 +0900 To: chemistry@ccl.net From: matsu@rdlgw.rdl.co.jp (=?ISO-2022-JP?B?GyRCPj5LXCEhOSw8IxsoQg==?=) Subject: software for Rietveld method Return-Receipt-To: matsu@rdlgw.rdl.co.jp Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.5-J10) Hi Netters : Does anybody know if there is any software for Rietveld method, which simulates 3D structure ( especially , organic polymer ) from a powder Xray data ? Please answer to my e-mail: matsu@rdl.co.jp and I will post a summary to this list. Thank you very much. Yukiharu Matsumoto Rational Drug Design Laboratories From tran@limod1.ludwig.edu.au Thu Jun 15 03:30:07 1995 Received: from li4d for tran@limod1.ludwig.edu.au by www.ccl.net (8.6.10/930601.1506) id DAA14025; Thu, 15 Jun 1995 03:15:57 -0400 Received: from limod1.ludwig.edu.au by li4d via ESMTP (940816.SGI.8.6.9/930416.SGI) for <@li4d.ludwig.edu.au:chemistry@ccl.net> id RAA29937; Thu, 15 Jun 1995 17:15:34 +1000 Received: by limod1.ludwig.edu.au (940816.SGI.8.6.9/920502.SGI.AUTO) for chemistry@ccl.net id HAA15545; Thu, 15 Jun 1995 07:15:21 GMT From: "Tran Trung Tran" Message-Id: <9506150715.ZM15543@limod1.ludwig.edu.au> Date: Thu, 15 Jun 1995 07:15:15 +0000 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: Drug design courses? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I am writing on behalf of a friend who just started his Phd. Is there any drug design courses? -- Tran Trung Tran Ludwig Inst. For Cancer Research P.O. Box Royal Melbourne Hospital Victoria, 3050 Australia Tel. (613)347-3155 Fax. (613)347-1938 From ch172954@student.uq.edu.au Thu Jun 15 07:30:11 1995 Received: from student.uq.edu.au for ch172954@student.uq.edu.au by www.ccl.net (8.6.10/930601.1506) id HAA15549; Thu, 15 Jun 1995 07:17:45 -0400 Received: from student.uq.edu.au (ch172954@localhost [127.0.0.1]) by student.uq.edu.au (8.6.12/8.6.10) with SMTP id VAA22401 for ; Thu, 15 Jun 1995 21:17:37 +1000 Date: Thu, 15 Jun 1995 21:17:31 +1000 (GMT+1000) From: ch172954 To: Computational Chemistry List Subject: Polarizability In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello; I got the following values for polarizability of water with different basis sets ( HF method): sto-3g 0.274 (A')^3 6-31G* 0.467 6-31G** 0.479 6-31+G** 0.608 Exp. 1.47 1.45 Can anyone please tell me why these calculated values are so much far from experimental data? Many thanks in advance, Mansoor From raeker@saturn.kent.edu Thu Jun 15 09:00:12 1995 Received: from saturn.kent.edu for raeker@saturn.kent.edu by www.ccl.net (8.6.10/930601.1506) id IAA16734; Thu, 15 Jun 1995 08:58:11 -0400 Received: by saturn.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA16951; Thu, 15 Jun 1995 07:48:06 -0500 Date: Thu, 15 Jun 1995 07:48:06 -0500 (CDT) From: "Todd J. Raeker" To: chemistry@ccl.net Subject: ab initio or DFT bulk lattice code Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all; I was wondering if there is any freely available code that can treat bulk solid lattices of at least C, Si and Ge. Ability to treat transition metals would be even better. I am mostly interested in extracting electron densities from the results. Any pointers would be greatly appreciated. I will summarize if their is any interest. Thanks. Todd. Dr. Todd J. Raeker | Department of Chemistry raeker@saturn.kent.edu | Kent State University Phone (216)-672-2986 | Kent, OH 44242-0001 From zenoudac@limeil.cea.fr Thu Jun 15 10:15:13 1995 Received: from trefle.saclay.cea.fr for zenoudac@limeil.cea.fr by www.ccl.net (8.6.10/930601.1506) id KAA17868; Thu, 15 Jun 1995 10:04:35 -0400 Received: from oeillet.saclay.cea.fr by trefle.saclay.cea.fr (8.6.10/ CEANET-ROUTER-3.0) with ESMTP id QAA23671 for ; Thu, 15 Jun 1995 16:04:33 +0200 Received: from cerbere.limeil.cea.fr by oeillet.saclay.cea.fr (8.6.10/ CEANET-ROUTER-3.0) with SMTP id QAA03981 for ; Thu, 15 Jun 1995 16:06:38 +0200 Received: by cerbere.limeil.cea.fr (5.x/CEANET-1.1+) id AA10706; Thu, 15 Jun 1995 15:49:45 +0200 Received: from degaulle.limeil.cea.fr(132.165.3.1) by cerbere via smap id sma010704; Thu Jun 15 15:49:45 1995 Received: from limeil.cea.fr (napoleon) by mailhost.limeil.cea.fr (4.1/CEANET-1.1+) id AA12026; Thu, 15 Jun 95 16:01:41 +0200 Received: by limeil.cea.fr (4.1/SMI-4.1) id AA04537; Thu, 15 Jun 95 16:07:19 +0200 From: zenoudac@limeil.cea.fr (zenoudac) Date: Thu, 15 Jun 95 16:07:18 +0200 Message-Id: <9506151407.AA04534@limeil.cea.fr> To: chemistry@ccl.net Subject: HELP for IR spectra ! Hello everyone ! I work on my Ph.D. Thesis at the moment and it deals with the spectroscopy of mo lecular diatomic oxides. I calculate spectroscopic parameters with ab-initio cal culations (MRCI, MCSCF,...) and then use a software to get the infrared emission spectra. Something puzzles me, is that for AlO (aluminum oxide) for instance, I get a mor e intense spectrum for the X-A transition than for all the vibrational transitio ns within the X, A , B,.... athe same temperature, and it is much higher ! I believe something doesn't work properly in the program or so, but I just can't find what. So I would like to compare with spectra obtained with another code. Does anyone here have a reliable program to get IR spectra from spectroscopic co nstants (omegae, omegaexe, De, Re, etc...), dipole moments, transition moments a s input parameters ? I would be very grateful to those who send me some information or codes. Thanks in advance, for further details, please contact my Email All the best Cyril ZENOUDA CEA / CEL-V / STEN (Atomic Energy Commission) F-94195 Villeneuve-St-Georges cedex FRANCE Tel: (33-1) 45-95-60-63 Fax: (33-1) 43-86-74-20 Email: zenoudac@limeil.cea.fr From oestere@uni-muenster.de Thu Jun 15 10:30:14 1995 Received: from obelix.uni-muenster.de for oestere@uni-muenster.de by www.ccl.net (8.6.10/930601.1506) id KAA18443; Thu, 15 Jun 1995 10:27:08 -0400 From: Received: from ASTERIX.UNI-MUENSTER.DE by uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA82569; Thu, 15 Jun 1995 16:26:39 +0200 Received: by uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA59883; Thu, 15 Jun 1995 16:21:16 +0200 Message-Id: <9506151421.AA59883@asterix.uni-muenster.de> Subject: unsubscribe To: chemistry@ccl.net (Computer Chemistry List) Date: Thu, 15 Jun 1995 16:21:16 +0200 (MES) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Content-Length: 478 unsubscribe me -- ------------------------------------------------------------------------------- * Ralf Oestereich * DaWIN Team * * * Email: dawin@uni-muenster.de * * Email: oestere@uni-muenster.de * Tel. : 0251 / 838426 * * Tel. : 0251 / 869980 * WWW : http://www.uni-muenster.de/DaWIN * ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jun 15 17:00:20 1995 Received: from kodakr.kodak.com for lrbu00@xd88.kodak.com by www.ccl.net (8.6.10/930601.1506) id QAA27168; Thu, 15 Jun 1995 16:55:12 -0400 From: Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA29594 (5.67b/IDA-1.5 for <@kodakr.kodak.com:chemistry@ccl.net>); Thu, 15 Jun 1995 14:26:14 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (931110.SGI/931108.SGI.ANONFTP) for @kodakr.kodak.com:chemistry@ccl.net id AA10720; Thu, 15 Jun 95 14:26:33 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA12192; Thu, 15 Jun 1995 14:12:36 -0400 Date: Thu, 15 Jun 1995 14:12:36 -0400 Message-Id: <9506151412.ZM15774@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Subject: Graphics on Unix/modem/Tektronix-or-PC Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Netters: Is anyone aware of a package that will run under Unix and will allow molecular structures to be displayed and interrogated on a Tektronix (or a PC ) via standard modem connection? (Plain old serial connection.) Thanks! John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- From owner-chemistry@ccl.net Thu Jun 15 17:30:18 1995 Received: from venus.uacam.mx for JACASTIL@calakmul.uacam.mx by www.ccl.net (8.6.10/930601.1506) id RAA27618; Thu, 15 Jun 1995 17:24:35 -0400 Received: from calakmul.uacam.mx by venus.uacam.mx (AIX 3.2/UCB 5.64/4.03) id AA06616; Thu, 15 Jun 1995 15:07:04 +0100 Received: from CALAKMUL/SpoolDir by calakmul.uacam.mx (Mercury 1.13); Thu, 15 Jun 95 15:10:27 +1100 Received: from SpoolDir by CALAKMUL (Mercury 1.13); Thu, 15 Jun 95 15:07:40 +1100 From: "JAIME A CASTILLO" Organization: UNIVERSIDAD A. DE CAMPECHE, MEX To: Chemistry@ccl.net Date: Thu, 15 Jun 1995 15:07:35 +1100 Subject: CCL: Research in ecology area X-Confirm-Reading-To: "JAIME A CASTILLO" X-Pmrqc: 1 Return-Receipt-To: "JAIME A CASTILLO" Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Message-Id: <136D3456892@calakmul.uacam.mx> Universidad Autonoma de Campeche Chemistry Biological Science School Dear netters, I am a student of pharmaceutical chemistry and actually I'm participating in an important research in ecology area, specifically based on the determination of heavy metals (Cu, Hg, Zn, Cr) and volatile dissolve in the Residual water of laboratories of chemistry. I nedd information on: What treatment is the indicated to reduce the contamination in the residual water (from laboratory) before discarded? My objective is reduce the contamination on residual waters. Is necessary to say that my city is a little town in front o bay, most of the residual waters go on the sea. Could be important to know the different kind of treatment to use with different places of discarded (sea, river, residual water treatment plants, etc...). Thank you. From owner-chemistry@ccl.net Thu Jun 15 22:30:23 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.dmpc.com by www.ccl.net (8.6.10/930601.1506) id WAA01070; Thu, 15 Jun 1995 22:24:59 -0400 Received: by gatekeeper.es.dupont.com; id AA07392; Thu, 15 Jun 95 22:24:39 -0400 Received: from [158.117.200.143] (llm200143.dmpc.com) by chemsci1.dmpc.com (4.1/SMI-4.1) id AA05604; Thu, 15 Jun 95 22:22:25 EDT X-Sender: stoutepf@chemsci1.dmpc.com (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh X-Url: http://www.halcyon.com/stouten/index.html Date: Thu, 15 Jun 1995 22:22:50 -0500 To: dibug@comp.bioz.unibas.ch, chemistry@ccl.net, water@gibbs.oit.unc.edu From: hodgecn@lldmpc.dnet.dupont.com (C. Nikc Hodge) Subject: Note one line change (discard first version) ***************************************************************** * * * Call For Papers, Abstracts and Demonstrations * * * * COMPUTATIONAL STUDIES ON THE DESIGN OF PROTEASE INHIBITORS * * * * Minitrack for the Pacific Symposium on Biocomputing * * * * Kohala Coast, Island of Hawaii * * * * January 3-6, 1996. * * * ***************************************************************** Regulation of protease function has become an important strategy in combating human disease, due in part to the ubiquity of protease enzymes, but also because they are vulnerable to specific and selective inhibition by relatively small molecules. There has been an enormous increase in structural and activity data on proteases and their inhibitors over the past several years. Evaluation of similarities as well as differences in these systems allows us to identify emerging trends and develop design strategies. An increasing number of designed protease inhibitors are currently in clinical and preclinical development, so now is also a good time to assess the impact of computational approaches to studying these biological systems on the efficiency of the drug discovery process. This track will highlight the development and application of computational tools for the discovery of inhibitors of clinically relevant proteases within and across enzyme classes. Scientists who have made significant contributions to research on ligand-protease docking, dynamics simulations of ligand binding, the effects of entropy, solvation or long-range electrostatics on binding, prediction of binding modes and affinities, de novo design or related areas are encouraged to submit abstracts or full papers. Preference will be given to laboratories with experience in more than one class of protease target, since a major aim of the track is to compare and contrast strategies and structural features across classes. Note that original, unpublished research is required for this symposium. Details on the symposium can be found in the general announcement, attached. If you are interested in submitting a paper or abstract for this session, please contact: C. Nick Hodge Head, Computer-Aided Drug Design DuPont Merck Pharmaceutical Company PO Box 80353 Wilmington, DE 19880-0353 hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) --------------------------------------------------------------------------- The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com From owner-chemistry@ccl.net Thu Jun 15 22:44:28 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.dmpc.com by www.ccl.net (8.6.10/930601.1506) id WAA01086; Thu, 15 Jun 1995 22:28:31 -0400 Received: by gatekeeper.es.dupont.com; id AA07534; Thu, 15 Jun 95 22:28:10 -0400 Received: from [158.117.200.143] (llm200143.dmpc.com) by chemsci1.dmpc.com (4.1/SMI-4.1) id AA05610; Thu, 15 Jun 95 22:25:58 EDT X-Sender: stoutepf@chemsci1.dmpc.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh X-Url: http://www.halcyon.com/stouten/index.html Date: Thu, 15 Jun 1995 22:26:24 -0500 To: dibug@comp.bioz.unibas.ch, chemistry@ccl.net, water@gibbs.oit.unc.edu From: hodgecn@lldmpc.dnet.dupont.com (C. Nick Hodge) Subject: COMPUTATIONAL STUDIES ON THE DESIGN OF PROTEASE INHIBITORS [Please disregard previous message; it had the wrong subject] ***************************************************************** * * * Call For Papers, Abstracts and Demonstrations * * * * COMPUTATIONAL STUDIES ON THE DESIGN OF PROTEASE INHIBITORS * * * * Minitrack for the Pacific Symposium on Biocomputing * * * * Kohala Coast, Island of Hawaii * * * * January 3-6, 1996. * * * ***************************************************************** Regulation of protease function has become an important strategy in combating human disease, due in part to the ubiquity of protease enzymes, but also because they are vulnerable to specific and selective inhibition by relatively small molecules. There has been an enormous increase in structural and activity data on proteases and their inhibitors over the past several years. Evaluation of similarities as well as differences in these systems allows us to identify emerging trends and develop design strategies. An increasing number of designed protease inhibitors are currently in clinical and preclinical development, so now is also a good time to assess the impact of computational approaches to studying these biological systems on the efficiency of the drug discovery process. This track will highlight the development and application of computational tools for the discovery of inhibitors of clinically relevant proteases within and across enzyme classes. Scientists who have made significant contributions to research on ligand-protease docking, dynamics simulations of ligand binding, the effects of entropy, solvation or long-range electrostatics on binding, prediction of binding modes and affinities, de novo design or related areas are encouraged to submit abstracts or full papers. Preference will be given to laboratories with experience in more than one class of protease target, since a major aim of the track is to compare and contrast strategies and structural features across classes. Note that original, unpublished research is required for this symposium. Details on the symposium can be found in the general announcement, attached. If you are interested in submitting a paper or abstract for this session, please contact: C. Nick Hodge Head, Computer-Aided Drug Design DuPont Merck Pharmaceutical Company PO Box 80353 Wilmington, DE 19880-0353 hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) --------------------------------------------------------------------------- The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com