From D.Winkler@chem.csiro.au Wed Sep 14 02:57:11 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.9/930601.1506) id CAA19251; Wed, 14 Sep 1994 02:20:39 -0400 Received: from chem.csiro.au (mac-40143.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA25796 (5.67b/IDA-1.5 for chemistry@ccl.net); Wed, 14 Sep 1994 16:17:19 +1000 Date: Wed, 14 Sep 94 16:20:15 EST From: "Dr. Dave Winkler" Subject: International MGMS molecular design meeting-Australia To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net, anchodd@tasman.cc.utas.edu.au, aschin-list@nuscc.nus.sg X-Mailer: LeeMail 2.0.4 Message-Id: JOINT MGMS AND RACI MOLECULAR DESIGN MEETING 1995 The 14th Annual Conference of the Molecular Graphics and Modelling Society "M O L E C U L A R D E S I G N D O W N U N D E R" in conjunction with the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI) 27 August - 1 September 1995 Daydream Island, Great Barrier Reef, Queensland Australia. FIRST ANNOUNCEMENT AND CALL FOR PAPERS Proposed Scientific Program --------------------------- Technology 1: Chemical Similarity and Biological Diversity Molecular design concentrates on chemical similarity while discovery of new bioactive entities focuses on biological diversity. How do we measure similarity? How do we design diversity? How do we handle these issues at the macromolecular level? Technology 2: Molecular Dynamics - Deciphering the Data Molecular dynamics similations generate an abundance of data, particularly when used as a conformational search tool. How do we analyse the output to reduce the data to a manageable amount? How do we know when we have adequately searched conformational space? How should we interpret MD data? Technology 3: Neural Nets and Fuzzy Sets Neural nets, fuzzy sets, rough sets and genetic algorithms are novel numerical techniques that have important applications in molecular design. What can we do with these methods and how do we develop them to assist in the design of biologically active molecules? What are the pitfalls, how valid are the results and how do they compare with the more traditional methods? How do they relate to molecular graphics and modelling? Technology 4: Virtual Reality and de novo Design - Convergent or Divergent Technologies Virtual reality offers the prospect of flying a drug molecule into a receptor, receiving subjective feedback, and objective thermodynamic data as we go. De novo design promises the ability to feed three dimensional receptor information into a computer, and get the prefect drug structure in return. Will either method live up to our expectations? What is the right combination? Target Area 1: Harnessing the Potential of Natural Products. Toxins from terrestrial and marine organisms are the most biologically active chemicals known. What are the structure-function relationships of toxins from snakes, spiders, scorpions, shells etc? How can we harness the therapeutic potential of these molecules using molecular design? Target Area 2: Macromolecular Assemblies: the Supermodels of Molecular Design. Many biological systems (replication complexes, protein folding factors) function as huge protein assemblies while other systems (immune proteins, G-protein coupled receptors) rely on proteins that are capable of forming specific, tight interactions with a variety of other macromolecules. Can we successfully model these multiple interactions with currently available methods? Target Area 3: The Future of Peptidomimetics Mimicking peptides is a favourite chemical ploy for designing stable, active biomolecules using protein or peptide starting points. What are the results so far? What are the best molecular modelling methods for producing useful peptidomimetics? Target Area 4: Glycoproteins and Glycobiology - New Wave Pharmaceuticals. Carbohydrates serve as recognition sites for viruses, bacteria, lectins, hormones and antibodies, yet they have long been neglected as drug targets. Recent advances in glycotechnology have changed all this. Can currently available molecular modelling methods cope with sugars? CONFERENCE SECRETARIAT (REGISTRATION INFORMATION ETC): ORGANIZERS AUSTRALIA PO BOX 1237 MILTON QLD 4064 AUSTRALIA PHONE +61-7-369 7866 FAX +61-7-367 1471 Further information can also be obtained from: Ruth Drinkwater, University of Queensland, (R.Drinkwater@mailbox.uq.oz.au) or Prof Peter Andrews, Chairman (p.andrews@mailbox.uq.oz.au) __________________________________________________________________________ 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. "Life is what happens to you while you're making other plans" From markus@physchem.kth.se Wed Sep 14 04:57:15 1994 Received: from link.physchem.kth.se for markus@physchem.kth.se by www.ccl.net (8.6.9/930601.1506) id EAA20338; Wed, 14 Sep 1994 04:30:12 -0400 Received: by physchem.kth.se (MX V4.0-1 VAX) id 1; Wed, 14 Sep 1994 10:30:02 EDT Date: Wed, 14 Sep 1994 10:30:01 EDT From: "Markus Haeberlein, Fys. Kemi, 790 85 95" To: chemistry@ccl.net CC: markus@physchem.kth.se Message-ID: <00984744.0A00EA00.1@physchem.kth.se> Subject: QM/MM combined potential Dear all, I have heard of a method which combines a quantum mechanical and a molecular mechanical potential for molecular dynamics simulations. This method treats a reaction centre by quantum mechanics and the rest of the system is calculated by the force field method. My questions are: 1. Does anyone know any references to this mehod? 2. Is there any software available which can treat a system using this method? Thanks in advance. Markus Haeberlein ----------------------------------------------------------- Markus Haeberlein Physical Chemistry Dep. of Chemistry Royal Institute of Technology Stockholm, Sweden < markus@physchem.kth.se > ------------------------------------------------------------ From chris@iris5.icr.ac.uk Wed Sep 14 05:57:12 1994 Received: from iris5.icr.ac.uk for chris@iris5.icr.ac.uk by www.ccl.net (8.6.9/930601.1506) id FAA20585; Wed, 14 Sep 1994 05:09:11 -0400 Received: by iris5.icr.ac.uk (940715.SGI.52/931108.SGI.ANONFTP) for CHEMISTRY@ccl.net id AA12312; Sat, 10 Sep 94 19:13:23 -1400 Date: Sat, 10 Sep 94 19:13:23 -1400 From: chris@iris5.icr.ac.uk (Christine Nunn) Message-Id: <9409140913.AA12312@iris5.icr.ac.uk> To: CHEMISTRY@ccl.net Subject: Lennard-Jones parameters for Cobalt for use in Xplor ------------------------------------------------------------------------------- Can anyone help? I am doing a crystallographic refinement using the program Xplor and need to use Lennard-Jones parameters for a cobalt ion (+3). Does anyone know the Lennard-Jones parameters for cobalt or know where I can obtain them from? Thanks for you help At EOF & Christine Nunn ------------------------------------------------------------------------------- From chris@iris5.icr.ac.uk Wed Sep 14 07:57:14 1994 Received: from iris5.icr.ac.uk for chris@iris5.icr.ac.uk by www.ccl.net (8.6.9/930601.1506) id HAA21572; Wed, 14 Sep 1994 07:02:20 -0400 Received: by iris5.icr.ac.uk (940715.SGI.52/931108.SGI.ANONFTP) for CHEMISTRY@ccl.net id AA13053; Sat, 10 Sep 94 21:06:31 -1400 Date: Sat, 10 Sep 94 21:06:31 -1400 From: chris@iris5.icr.ac.uk (Christine Nunn) Message-Id: <9409141106.AA13053@iris5.icr.ac.uk> To: CHEMISTRY@ccl.net Subject: Lennard-Jones params for Co. ------------------------------------------------------------------------------- Can anyone help? I am doing a crystallographic refinement using the program Xplor and need to use Lennard-Jones parameters for a cobalt ion (+3). Does anyone know the Lennard-Jones parameters for cobalt or know where I can obtain them from? Thanks for you help Christine Nunn Please send replies to: chris@anneka.icr.ac.uk or c.nunn@icr.ac.uk ------------------------------------------------------------------------------- From bishop@lisboa.ks.uiuc.edu Wed Sep 14 09:57:16 1994 Received: from lisboa.ks.uiuc.edu for bishop@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id JAA23462; Wed, 14 Sep 1994 09:51:48 -0400 Received: from helsinki by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA07005; Wed, 14 Sep 94 08:52:20 -0500 From: Tom Connor Bishop Message-Id: <9409141352.AA07005@lisboa.ks.uiuc.edu> Received: by helsinki.ks.uiuc.edu (NX5.67d/NX3.0X) id AA01346; Wed, 14 Sep 94 08:52:20 -0500 Date: Wed, 14 Sep 94 08:52:20 -0500 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@ccl.net Subject: structures pro-dna systems Reply-To: bishop@lisboa.ks.uiuc.edu dear netters, i'm trying to compile a list of structures which are known that contain both protein and DNA elements. (i.e pro-DNA binding) a ref. to a review of known protein-DNA x-ray crystal structures would be great and just as nice would be refs to your favorite structure. i'll post a summary. --- Thomas Connor Bishop +------------------------------------------------- |doctoral candidate |Theoretical Biophysics bishop@ks.uiuc.edu |Beckman Institute Tel: (217)-244-1851 |University of Illinois fax: (217)-244-6078 |405 N Mathews, Urbana, IL61801 NeXTmail Ok | | I don't suffer from insanity; I'm enjoying | every minute of it. +-------------------------------------------------- From bash@mcs.anl.gov Wed Sep 14 10:18:54 1994 Received: from antares.mcs.anl.gov for bash@mcs.anl.gov by www.ccl.net (8.6.9/930601.1506) id JAA22775; Wed, 14 Sep 1994 09:16:36 -0400 Received: from mcs.anl.gov (enzyme.mcs.anl.gov [140.221.3.74]) by antares.mcs.anl.gov (8.6.4/8.6.4) with ESMTP id IAA28150; Wed, 14 Sep 1994 08:16:31 -0500 Message-Id: <199409141316.IAA28150@antares.mcs.anl.gov> From: bash@mcs.anl.gov (Paul A. Bash) To: "Markus Haeberlein, Fys. Kemi, 790 85 95" cc: chemistry@ccl.net Subject: Re: CCL:QM/MM combined potential In-reply-to: Your message of "Wed, 14 Sep 1994 10:30:01 EDT." <00984744.0A00EA00.1@physchem.kth.se> Date: Wed, 14 Sep 1994 08:16:29 -0500 Sender: bash@mcs.anl.gov I am the developer of the QM/MM method. I references below will give you the basic method and two examples of use. I think the latest CHARMM has the method available in it. I am continueing the development with an old CHARMM code that I am hacking up. It is not easy to use. Paul Bash ________________________________________ Paul A. Bash Argonne National Laboratory Bldg 202/A349 9700 S. Cass Avenue Argonne, IL. 60439 bash@mcs.anl.gov Phone: 708-252-8631 Fax: 708-252-5517 ---------------------------------------- Bash P. A., Field M. J., Davenport R., Ringe D., Petsko, G., Karplus M., "Computer Simulation of the Enzyme Reaction in Triosephosphate Isomerase", Biochemistry, 30, 5826, 1991. Field, M. J., Bash, P. A., Karplus, M., "A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular /dynamics Simulation", J. Comp. Chem., 11, 700, 1990 Bash P. A.,Field M. J., Karplus M., "Free Energy Perturbation Method for Chemical Reactions in the Condensed Phase: a Dynamical Approach Based on a Combined Quantum and Molecular Mechanics Potential", J. Am. Chem. Soc. 109, 8092 (1987). From SATYAM@vms.cis.pitt.edu Wed Sep 14 11:03:04 1994 Received: from VAXVM2.CIS.PITT.EDU for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.9/930601.1506) id JAA23549; Wed, 14 Sep 1994 09:58:20 -0400 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.2-14 #4065) id <01HH3JQLBMC09XB3BY@vms.cis.pitt.edu>; Wed, 14 Sep 1994 09:58:05 EST Date: Wed, 14 Sep 1994 09:58:05 -0500 (EST) Subject: SCF-CI-DVM-MO programs..Any Place to Obtain them ? To: chemistry@ccl.net Message-id: <01HH3JQLBMC29XB3BY@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hello Netters We are looking for sites/sources to obtain SCF-CI-DVM-MO (dipole velocity method -mo ) program(s)? Any pointers will be helpful. Thanks in advance Satyam From C1790@SLVAXA.UMSL.EDU Wed Sep 14 11:06:23 1994 Received: from SLVAXA for C1790@SLVAXA.UMSL.EDU by www.ccl.net (8.6.9/930601.1506) id KAA23808; Wed, 14 Sep 1994 10:11:19 -0400 Received: from SLVAXA.UMSL.EDU by SLVAXA.UMSL.EDU (PMDF V4.3-7 #2503) id <01HH3ICQ5FGG9YCG8B@SLVAXA.UMSL.EDU>; Wed, 14 Sep 1994 09:14:06 CDT Date: Wed, 14 Sep 1994 09:14:06 -0500 (CDT) From: BILL WELSH Subject: Computational Chemistry Related to Alzheimer's Disease To: chemistry@ccl.net Message-id: <01HH3ICQ71C29YCG8B@SLVAXA.UMSL.EDU> X-VMS-To: in%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, I would appreciate hearing about any recent (1990+) published work on Alzheimer's and related diseases that employs computational chemistry, molecular modeling, and/or computer-aided drug design methods. Thanks. Bill Welsh Dept. of Chemistry Univ. of Missouri-St. Louis St. Louis, MO 63121 (314) 553-5318 From nauss@ucmod2.che.uc.EDU Wed Sep 14 11:09:20 1994 Received: from ROLL.SAN.UC.EDU for nauss@ucmod2.che.uc.EDU by www.ccl.net (8.6.9/930601.1506) id KAA24889; Wed, 14 Sep 1994 10:35:58 -0400 Received: from ucmod2.che.uc.edu by UCBEH.SAN.UC.EDU (PMDF V4.3-11 #4918) id <01HH3L52SQ40HSKI2S@UCBEH.SAN.UC.EDU>; Wed, 14 Sep 1994 10:34:16 -0500 (EST) Received: by ucmod2.che.uc.edu (920330.SGI/920502.SGI.AUTO) for @uc.edu:CHEMISTRY@ccl.net id AA00977; Wed, 14 Sep 94 10:41:51 -0400 Date: Wed, 14 Sep 1994 10:41:51 -0400 From: nauss@ucmod2.che.uc.EDU (Jeffrey L. Nauss) Subject: Re: CCL:structures pro-dna systems To: CHEMISTRY@ccl.net Cc: bishop@lisboa.ks.uiuc.edu Message-id: <9409141441.AA00977@ucmod2.che.uc.edu> Content-transfer-encoding: 7BIT >From: Tom Connor Bishop >i'm trying to compile a list > >of structures which are known >that contain both protein and DNA elements. >(i.e pro-DNA binding) I suggest you contact the Nucleic Acid Database at Rutgers University. The email address for the administrator is ndbadmin@ndbserver.rutgers.edu. To get started send a message to ndblib@ndbserver.rutgers.edu with the subject containing "send access from newsletter". The subject line must be exactly as written. The NDB is also accessible via WWW. The URL to use in Mosaic is http://ndbserver.rutgers.edu:80. Gopher access is through ndbgopher.rutgers.edu, port 70. >a ref. to a review of > >known protein-DNA x-ray crystal Try "Structural Studies of Protein-Nucleic Acid Interaction" by Thomas A. Steitz. it is published by Cambridge University Press. Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC * **************************************************************************** From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From job@silibio.ncsa.uiuc.edu Wed Sep 14 11:57:56 1994 Received: from newton.ncsa.uiuc.edu for job@silibio.ncsa.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id LAA25748; Wed, 14 Sep 1994 11:16:58 -0400 Received: from silibio.ncsa.uiuc.edu by newton.ncsa.uiuc.edu with SMTP id AA04440 (5.65a/IDA-1.4.2 for CHEMISTRY@ccl.net); Wed, 14 Sep 94 10:16:40 -0500 Received: by silibio (931110.SGI) id AA11730; Wed, 14 Sep 94 10:20:36 -0500 Date: Wed, 14 Sep 94 10:20:36 -0500 From: Job Applications Message-Id: <9409141520.AA11730@silibio> To: CHEMISTRY@ccl.net Subject: Computational Biology Position Computational Biology Postdoctoral positions: Available, starting immediately to carry out research in protein structure, dynamics and molecular recognition. Candidates should have a Ph.D. in Chemistry, Biochemistry, Physics or related areas and experience with computing. Further enquiries and applications (resume and names of 3 references) should be sent to Prof. Shankar Subramaniam, University of Illinois, Biophysics, Beckman Institute & NCSA, 405 N. Mathews Av. Urbana, IL 61801. Applications can also be sent through email to job@silibio.ncsa.uiuc.edu. From ckoelmel@iris72.biosym.com Wed Sep 14 12:57:21 1994 Received: from bioc1.biosym.com for ckoelmel@iris72.biosym.com by www.ccl.net (8.6.9/930601.1506) id MAA27377; Wed, 14 Sep 1994 12:33:36 -0400 Received: from iris72.biosym.com by bioc1.biosym.com (5.64/0.0) id AA23053; Wed, 14 Sep 94 09:32:16 -0700 Received: by iris72.biosym.com (931110.SGI.ANONFTP/911001.SGI) for @bioc1.biosym.com:markus@physchem.kth.se id AA29796; Wed, 14 Sep 94 09:32:31 -0700 Date: Wed, 14 Sep 94 09:32:31 -0700 From: ckoelmel@iris72.biosym.com (Christoph Koelmel) Message-Id: <9409141632.AA29796@iris72.biosym.com> To: markus@physchem.kth.se Subject: CCL: QM/MM combined potential Cc: CHEMISTRY@ccl.net I am another developer of a QM/MM method, coupling QM = MOPAC/AMPAC (semiempirical HF), Turbomole (ab-initio HF,MP2), DMol (Density functional) with MM = Discover for single point energy calcs/geometry optimizations. It is interfaced with Insight. Some more references that might be useful : Singh, U.C. / Kollman, P.A. J. Comp. Chem. 7, 718ff (1986) Gao, J. / Xia, X. Science, 258, 631ff (1992) [more references in there] Christoph Koelmel ckoelmel@biosym.com ------------------------- BIOSYM Technologies, Inc. 9685 Scranton Rd San Diego, CA 92121 ------------------------- From ma_thompson@ccmail.pnl.gov Wed Sep 14 13:57:18 1994 Received: from pnl.gov for ma_thompson@ccmail.pnl.gov by www.ccl.net (8.6.9/930601.1506) id NAA29008; Wed, 14 Sep 1994 13:27:47 -0400 Received: from ccmail.pnl.gov by pnl.gov (PMDF V4.2-15 #4032) id <01HH3KQM6868008K6G@pnl.gov>; Wed, 14 Sep 1994 10:22:35 PDT Date: Wed, 14 Sep 1994 09:49 -0700 (PDT) From: ma_thompson@ccmail.pnl.gov Subject: Re: CCL:QM/MM combined potential To: chemistry@ccl.net, chemistry-request@ccl.net Cc: markus@physchem.kth.se Message-id: <01HH3KQNC0SY008K6G@pnl.gov> MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear Markus, The first reference I've seen on a real QM/MM calculation is from Warshel and Levitt J. Mol. Biol. vol 103, p 227 (1976). Singh and Kollman published in J. Comp. Chem. vol. 7 p. 718 (1986). Later, Field, Bash, and Karplus published two papers: JACS vol 109, p 8092 (1987), and J. Comp. Chem. vol 11 p 700 (1990). The latter paper was a very systematic study that went far to making the use of these methods more general (though much still remains to be solved). Jiali Gao has really pushed the method recently for solution-phase simulations (too many papers to cite) have a look at Science vol. 258 p 631 (1992) and Biophysical Journal vol 65 p 43 (1993) and references therein. Recently, Stanton et. al. have tried QM/MM involving DFT J. Phys. Chem. vol 97 p 11868 (1993). We have a paper (in press; J. Phys. Chem. due out in Oct) "The Nature of K+/Crown Ether Interactions: A Hybrid Quantum Mechanical-Molecular Mechanical Study" Thompson, Glendening, and Feller. As for software: 1). CHARMM has the Field,Bash, and Karplus stuff in it, though I'm not sure of its distribution status. 2). Jiali Gao has been using a BOSS/MOPAC fusion for his Monte Carlo studies. 3). Ken Merz (the Stanton reference) is using some variant of AMBER coupled with DeFT or DeMon, I believe. 4). (shameless plug) My own code Argus v. 3.0 has an extensive suite of QM/MM capabilities. We can do solution chemistry of small solutes all the way to proteins. Calculation Types: Energy, Spectra (SCF/CI), Opt. Geom, MD, Free Energies, SCRF Hamiltonians: EHT, INDO1, INDO/s, MNDO, AM1, PM3, limited ab initio, NDDO1, MM, and MMpol. System Types: QM, MM, QM/MM To my knowledge, Argus is the only code designed from its inception to be able to describe chemical systems with multi-Hamiltonian methods (as opposed to merging pre-existing mature codes, often with highly dissimilar data models). It's been very easy (for me) to modify and extend the code when we have new ideas to try out. There are many more references (too many to cite here), but the above should get you started. Best Regards, Mark Thompson ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-96 Richland, WA. 99352 ************************************************************************** ********* Dear all, I have heard of a method which combines a quantum mechanical and a molecular mechanical potential for molecular dynamics simulations. This method treats a reaction centre by quantum mechanics and the rest of the system is calculated by the force field method. My questions are: 1. Does anyone know any references to this mehod? 2. Is there any software available which can treat a system using this method? Thanks in advance. Markus Haeberlein ********** From vaisman@gibbs.oit.unc.edu Wed Sep 14 14:00:12 1994 Received: from gibbs.oit.unc.edu for vaisman@gibbs.oit.unc.edu by www.ccl.net (8.6.9/930601.1506) id NAA28785; Wed, 14 Sep 1994 13:18:41 -0400 Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id NAA21732; Wed, 14 Sep 1994 13:18:40 -0400 Date: Wed, 14 Sep 1994 13:18:40 -0400 (EDT) From: Iosif Vaisman To: chemistry@ccl.net Subject: Molecular Modeling Conference 1994 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Molecular Modeling Conference 1994 Fundamentals and Applications for the Pharmaceutical Industry 2-4 October 1994 Brunswick Hilton and Towers, East Brunswick, New Jersey Molecular Modeling Conference 1994 is organized by Advanstar Communications, the publishers of Pharmaceutical Technology, BioPharm, LC-GC, and Spectroscopy magazines. * A limited number of discounted registrations are available for * full-time university students and faculty. Conference Moderators: Alexander MacKerell, Assistant Professor, Department of Pharmaceutical Sciences, University of Maryland at Baltimore Alexander Tropsha, Assistant Professor, Director, Laboratory for Molecular Modeling, University of North Carolina at Chapel Hill Herschel J.R. Weintraub, Assistant Director, Medicinal Chemistry, R.W. Johnson Pharmaceutical Research Institute Sunday, 2 October 1994 Afternoon Session: Optional Introductory Workshop - Molecular Modeling Basics Instructors: Warren J. Hehre, Wavefunction, Inc., and University of California, Irvine Alexander Tropsha (Session Organizer), University of North Carolina, Chapel Hill Herschel J.R. Weintraub, R.W. Johnson Pharmaceutical Research Institute Monday, 3 October 1994 Plenary Lecture: Molecular Modeling - For Better, For Worse. For Richer, For Poorer. Peter Goodford, University of Oxford, UK On the Effect of Long-range Interactions on Protein Structure, Specificity, & Ligand Binding Free Energies Arnie Hagler, Biosym Technologies, Inc. Modeling Selectivity in Organic Reactions Warren J. Hehre, Wavefunction, Inc. and University of California, Irvine General Representation and Solution of the QSAR Problem Based Upon Tensor Analysis A. J. Hopfinger, University of Illinois at Chicago Rapid Prediction of Binding Energies Using Continuum Methods Barry Honig, Columbia University Pharmacophore Determination: The Critical Decision in Ligand-Based Design Richard D. Cramer, Tripos, Inc. Overview of 3D-Searching: A Powerful Technique for Computer-Assisted Molecular Design Robert S. Pearlman, University of Texas, Austin Tuesday, 4 October 1994 X-ray Crystallographic Analysis of Macromolecular Structures Wayne A. Hendrickson, Columbia University Free Energy Modeling Monte Pettitt, University of Houston Multidimensional Heteronuclear NMR of Proteins Angela M. Gronenborn, NIDDK, National Institutes of Health Models of G Protein-Linked Receptors: How Do We Get Them and What Can We Do With Them? Charles Hutchins, Abbott Laboratories Comparative Homology Modeling: What Is It Good For and How Well Does It Work? Jonathan Greer, Abbott Laboratories De Novo Predications of Quaternary Protein Structure: Applications to Coiled Coils Jeffrey Skolnick, Scripps Research Institute Computer Assisted Ligand Design I.D. Kuntz, University of California, San Francisco Retrospective and Prospective Successes of Molecular Modeling in the Pharmaceutical Industry Peter Gund, Molecular Simulations Inc. Registration Information To register or to receive a copy of the conference program brochure, please call the Molecular Modeling Conference Registrar at (800) 343-3423 or (503) 343-1200. Fees for Molecular Modeling Conference include all course materials, a copy of the conference proceedings, admission to the Technology Demonstration Room, the Optional Introductory Workshop, and refreshment breaks. Fees Regular (postmarked after 19 August 1994): $645.00 On-Site: $695.00 For more information, contact: Molecular Modeling Conference 1994 859 Willamette Street Eugene, OR 97401-6806 Phone: (800) 343-3423 or (503) 343-1200 Fax: (503) 343-7024 From janr@icm.edu.pl Wed Sep 14 17:57:21 1994 Received: from aqua.icm.edu.pl for janr@icm.edu.pl by www.ccl.net (8.6.9/930601.1506) id RAA03398; Wed, 14 Sep 1994 17:41:11 -0400 Received: from palma.icm.edu.pl (palma.icm.edu.pl [148.81.208.142]) by aqua.icm.edu.pl (8.6.9/8.6.9) with ESMTP id XAA03529; Wed, 14 Sep 1994 23:36:42 +0200 Received: (from janr@localhost) by palma.icm.edu.pl (8.6.9/8.6.9) id VAA13373; Wed, 14 Sep 1994 21:36:39 GMT From: Jan Radomski Message-Id: <199409142136.VAA13373@palma.icm.edu.pl> Subject: CCL: Re: Laokoon NMR simulation To: chemistry@ccl.net Date: Wed, 14 Sep 1994 23:36:39 +0200 (DST) Cc: janr@palma.icm.edu.pl (Jan Radomski), jkl@ccl.net X-Mailer: ELM [version 2.4 PL24alpha3] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1540 Dr. Heinz Poehlmann (poehlmann@rus.uni-stuttgart.de) at Sep 8, 94 10:42:54 am wrote: > Hello everybody, > > we have heared about the program Laokoon Version III, which performs > NMR spectra simulations on PC's, and want to know where and how to get > it from. The authors are Castellano and Bothner-By. > Any help is appreciated ! > > Thanks & Bye, > Heinz > > .-------------------------------------------------------------------------. > | Dr. Heinz W. Poehlmann Regionales Rechenzentrum | > | Manager Applications Department der Universitaet Stuttgart | > | Computational Chemistry Support (University Computer Center) | > | phone: (49)-711-685-5992 Allmandring 30 | > | fax: (49)-711-6787626 D-70550 Stuttgart | > | e-mail: poehlmann@rus.uni-stuttgart.de Germany | > '-------------------------------------------------------------------------' > Heinz, about 10 years ago I wrote nmr simulation program (up to 7 spins, no symmetry) based on papers of Castellano and Bothner-By (1963) and J. Pople (1959) and running on a PC. It was written in Turbo Pascal (then in ver. 3.0), very simple user interface nothing fancy, some zooming capabilites on simulated spectra, which one can display on a screen or send to a printer. For sure some work might be needed to put this code to work. If you're interested let me know, and I'll try to dig it out of some diskettes. Regards, Jan P. Radomski