From grfamini@cbdcom.apgea.army.mil Tue Oct 18 07:20:58 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id GAA12996; Tue, 18 Oct 1994 06:47:08 -0400 Received: by cbdcom.apgea.army.mil id aa18676; 18 Oct 94 6:44 EDT Date: Tue, 18 Oct 94 6:44:26 EDT From: George R Famini To: chemistry@ccl.net Subject: COMP Symposia for Anaheim Message-ID: <9410180644.aa17490@cbdcom.apgea.army.mil> Ok, Folks The deadline to get abstracts to the symposia chairs for the Anaheim ACS meeting is almost upon us. In case some of you are still interested in submitting abstracts, I have enclosed Anaheim's list of symposia and organizers. Please, only send General oral and posters (to include both the General and Sci-mix poster sessions) to me, please. Further, unless you have contacted or been contacted by a symposium organizer previously, I would suggest you contact them prior to submitting your abstract. Sessions are filling up (some have filled up) fast, and it may already be too late. George R. Famini COMP Program Chair American Chemical Society Computers in Chemistry Division Anaheim Meeting, April 2-6 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28 1994 to respective session or symposium chairpersons. The Application of Density Functional Theory to Problems in Chemistry, Biological Sciences and Material Sciences- Cosponsored with PHYS. Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Application of Object Oriented Programming Methodology to Computing in Chemistry- Three Sessions. Dr. James W. Cooper, IBM Research Division, TJ Watson Research Center, Yorktown Hts, New York, 10598, Voice: (914)945-1356; fax: (914)945-2141; email jwcnmr@watson.ibm.com. Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447- 3600 ext. 3192; fax: (614)447-3750; email kpc23@acs.org. Conformational Analysis- Four Sessions. Dr. Joseph J. Urban, Deptartment of Chemistry, U.S. Naval Academy, Annapolis, MD 21402; voice: (410)293-6600; Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Combinatorial Synthesis- Two Sessions. Dr. David Spellmeyer, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: davids@chiremv.chiron.com. Data-Flow Programming and Molecular Visualization- Two Sessions. Dr. Douglas A. Smith, Department of Chemistry, University of Toledo, Toledo, OH 42606; voice: (419)-537-2116; fax: (419)537-3033; email: dsmith@uoft02.utoledo.edu.; George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-RTASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Algorithms in Computer-Aided Chemistry - Two Sessions. Dr. Brian T. Luke, IBM Corporation, MLM/078, Neighborhood Rd, Kingston, NY 21401; voice: (914)385- 8868; fax: (914)385-4373; email: btluke@vnet.ibm.com. The Application of Parallel Computing to Computational Chemistry- Three Sessions. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: trm@ssd.intel.com. Molecular Modeling for the Bench Chemist,- Ajay Shah, Biosym Corporation, 9685, Scranton Road, San Diego, CA 92121-3752 ; fax: (619) 458-0136; email: avs@biosym.com. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD- ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671- 2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. From grfamini@cbdcom.apgea.army.mil Tue Oct 18 08:20:58 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id HAA13220; Tue, 18 Oct 1994 07:27:30 -0400 Received: by cbdcom.apgea.army.mil id aa24448; 18 Oct 94 7:24 EDT Date: Tue, 18 Oct 94 7:05:07 EDT From: George R Famini To: chemistry@ccl.net Subject: COMP Symposia for Chicago and Beyond Message-ID: <9410180705.aa18674@cbdcom.apgea.army.mil> Hello Again, I would like to thank everyone who contacted me as a result of my plea for symposium organizers for upcoming ACS meetings. The feedback and offers of help were phenomenal, and well appreciated. As a result, COMP (that's the Division of Computers in Chemistry for the uninitiated) now has pretty much a full slate of symposia scheduled through San Francisco (SF is still a bit weak, and could use a couple more). However, I would like to stress that if you come up with an idea for a symposium, and would like to organize it, please contact me, we can work it in to everyone's satisfaction. Because of the response, a number of people offered to organize the same symposium. In most cases, I either (a) suggested co-organizers or (b) suggested alternate symposia to organize. I have tried to contact everyone, but may have missed some due to the flood of responses. If I did, I offer my sincere apologies, and ask any that fit in that category to consider option (b) above. We can discuss applicable topics, and pursuant to the paragraph above, an appropriate meeting. I enclose in this message COMP's programmed symposia through San Francisco. This is the same list (more or less) that will appear in C&E News in December. Again, the response of the readers of this list have been nothing short of tremendous. (I know most of us really appreciate the CCL, Jan, and many of us have said so in the past. But the CCL REALLY has made my job as COMP Program Chair much easier. Again, thanks.) George R. Famini COMP Program Chair American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1995 to respective session or symposium chairpersons. Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Merck Research Laboratories,PO Box 2000, R50SW Rahway, NJ 07065-0900; Voice:(908)594- 6301; Fax: (908)594-1530; email: Mary_Baum@merck.com; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671- 1960 ; email: vontersch_rl@mricd1.apgea.army.mil. QSAR and Related Techniques - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. New Parameters in Semi-Empirical Molecular Oribatal Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. . Homology Model Building and Docking - Dr. Jeffrey Blaney, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: jeffb@chiremv.chiron.com. Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. The Collaboratory- Dr. Douglas Smith, Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904; voice: (814) 269-2545; fax: (814)269-2798; email: theochem@ctc.com Bioinformatics - Dr. Michael Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. Computational Evaluation of the Synthetic Feasibility of Compounds - Yvonne Martin,Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division New Orleans Meeting, April 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI , Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1995 to respective session or symposium chairpersons. Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235-2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3600 ext. 3192; fax: (614)447-3750; email kpc23@acs.org. Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Global Energy Minimization and Protein Folding- Dr. Ruth Pachter, WL/MLPJ, Building 651,WPAFB, OH 45433-7702; voice: (513)255-6671 ext 3158; email: PACHTERR@ml.wpafb.af.mil. Simulations in Materials Research - Dr, Steve Cook, Air Products and Chemicals, Inc, 7201 Hamilton Blvd., Allentown, PA 18195; voice: (610)481- 2135; fax: (610)481-2446; email: cooksj@ttown.apci.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251- 6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst- Celanese, 96 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@rlmtc.enet.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.com. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. From heelisp@newi.ac.uk Tue Oct 18 11:21:04 1994 Received: from dylan.newi.ac.uk for heelisp@newi.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA17733; Tue, 18 Oct 1994 11:17:57 -0400 Received: by dylan.newi.ac.uk (5.57/25-eef) id AA09499; Tue, 18 Oct 94 16:18:59 GMT From: Paul F Heelis Message-Id: <9410181618.AA09499@dylan.newi.ac.uk> To: chemistry@ccl.net Subject: transition moments Date: Tue, 18 Oct 94 16:18:47 GMT Dear Netters, I need to calculate the direction of transition moment dipoles for two molecules, a flavin and tetrahydrofolate. I am studying electronic energy transfer between flavin and folate. Can they be calculated by MOPAC? what is the best approach? I am using Chem-x on a MAC Quadra, which has MOPAC 6.43. I would really appreciate any help you can give. Paul Heelis North East Wales Institute UK Heelisp@NEWI.AC.UK From KUS%SUEARN2.BITNET@mps.ohio-state.edu Tue Oct 18 12:21:06 1994 Received: from ohstpw.mps.ohio-state.edu for KUS%SUEARN2.BITNET@mps.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id LAA18203; Tue, 18 Oct 1994 11:34:40 -0400 Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V4.2-14 #5888) id <01HIF55OROQO8WX9MH@MPS.OHIO-STATE.EDU>; Tue, 18 Oct 1994 11:34:36 EDT Date: Tue, 18 Oct 94 18:35 MSK From: Mikhail Kuzminsky -135-6388 (095) Subject: CCL:More benchmarks To: CHEMISTRY@ccl.net Message-id: <01HIF55OROQQ8WX9MH@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT > The greatly effects the SGI price upward. > No SGI R8000 (TFP) timings are available, but at $500K, it doesn't seem > worthwhile :-) In addition to R8000-based Indigo2 systems there are much more powerful (in the sense of throughput) systems SGI Power Challenge which starting prices are about $100K for 2-processor SMP system. The data collected are for old SGI microprocessors, before R8000- based systems there are a lot of R4400- based workstations. And the last question is how good this timings may represent normal situation when FORTRAN compilers are used for MOPAC source. Mikhail Kuzminsky, N.D.Zelinsky Institute of Organic Chemistry, Moscow From grfamini@cbdcom.apgea.army.mil Tue Oct 18 12:28:41 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id LAA18237; Tue, 18 Oct 1994 11:35:17 -0400 Date: Tue, 18 Oct 94 11:25:14 EDT From: George R Famini To: chemistry@ccl.net Subject: COMP Symposia (2nd try) Message-ID: <9410181125.aa03126@cbdcom.apgea.army.mil> Hello Folks, Sorry about the mistake... I have included the additional symposia I forgot in my previous message. My mind wanders... I would like to thank everyone who contacted me as a result of my plea for symposium organizers for upcoming ACS meetings. The feedback and offers of help were phenomenal, and well appreciated. As a result, COMP (that's the Division of Computers in Chemistry for the uninitiated) now has pretty much a full slate of symposia scheduled through San Francisco (SF is still a bit weak, and could use a couple more). However, I would like to stress that if you come up with an idea for a symposium, and would like to organize it, please contact me, we can work it in to everyone's satisfaction. Because of the response, a number of people offered to organize the same symposium. In most cases, I either (a) suggested co-organizers or (b) suggested alternate symposia to organize. I have tried to contact everyone, but may have missed some due to the flood of responses. If I did, I offer my sincere apologies, and ask any that fit in that category to consider option (b) above. We can discuss applicable topics, and pursuant to the paragraph above, an appropriate meeting. I enclose in this message COMP's programmed symposia through San Francisco. This is the same list (more or less) that will appear in C&E News in December. Again, the response of the readers of this list have been nothing short of tremendous. (I know most of us really appreciate the CCL, Jan, and many of us have said so in the past. But the CCL REALLY has made my job as COMP Program Chair much easier. Again, thanks.) George R. Famini COMP Program Chair American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1995 to respective session or symposium chairpersons. Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Merck Research Laboratories,PO Box 2000, R50SW Rahway, NJ 07065-0900; Voice:(908)594- 6301; Fax: (908)594-1530; email: Mary_Baum@merck.com; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671- 1960 ; email: vontersch_rl@mricd1.apgea.army.mil. QSAR and Related Techniques - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. New Parameters in Semi-Empirical Molecular Oribatal Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. American Chemical Society Computers in Chemistry Division New Orleans Meeting, April 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI , Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1995 to respective session or symposium chairpersons. * Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. * Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235-2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3600 ext. 3192; fax: (614)447-3750; email kpc23@acs.org. * Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Global Energy Minimization and Protein Folding- Dr. Ruth Pachter, WL/MLPJ, Building 651,WPAFB, OH 45433-7702; voice: (513)255-6671 ext 3158; email: PACHTERR@ml.wpafb.af.mil. Simulations in Materials Research - Dr, Steve Cook, Air Products and Chemicals, Inc, 7201 Hamilton Blvd., Allentown, PA 18195; voice: (610)481- 2135; fax: (610)481-2446; email: cooksj@ttown.apci.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251- 6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst- Celanese, 96 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@rlmtc.enet.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.com. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. From flemming@medchem.dfh.dk Tue Oct 18 15:21:03 1994 Received: from danpost.uni-c.dk for flemming@medchem.dfh.dk by www.ccl.net (8.6.9/930601.1506) id OAA23302; Tue, 18 Oct 1994 14:59:54 -0400 Received: from medchem.dfh.dk (medchem.dfh.dk [129.142.148.31]) by danpost.uni-c.dk (8.6.4/8.6) with SMTP id TAA24749 for <@danpost.uni-c.dk:chemistry@ccl.net>; Tue, 18 Oct 1994 19:59:47 +0100 Received: from [129.142.148.203] by medchem.dfh.dk via SMTP (920330.SGI/920502.SGI) for @danpost.uni-c.dk:chemistry@ccl.net id AA00796; Tue, 18 Oct 94 19:59:26 +0200 Date: Tue, 18 Oct 94 19:59:26 +0200 Message-Id: <9410181759.AA00796@medchem.dfh.dk> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@ccl.net From: flemming@medchem.dfh.dk (Flemming Steen =?iso-8859-1?Q?J=F8rgensen?= ) Subject: NanoVision for the Macintosh Dear Netters, I have just read a paper in J. Mol. Graphics (Vol. 12, No. 3, September 1994, p. 173-177 by Light and Gaber) about a molecular garphics program called NanoVision. Apparently, the described program is a research version of a program with the same name available from Amer. Chem. Soc. Do anyone have more information about the commercially available version of NanoVison? - experiences? - price? - address for ordering? In advance thank you. =46lemming ######################################################################## =46lemming Steen J=F8rgensen Royal Danish School of Pharmacy Department of Medicinal Chemistry Universitetsparken 2 DK-2100 Copenhagen Denmark tel +45 - 35 37 08 50 ext. 378 fax +45 - 35 37 22 09 flemming@medchem.dfh.dk ######################################################################## From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:21:07 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: COMP Symposia (3rd try) Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> One of these days I'll learn to proof read. But not today. Sorry again, it's been a bad day. Anyway, here is the corrected^2 listing of COMP programming through San Francisco. Hope it is right this time (thanks to the folks who keep catching my errors. ) George Famini American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1995 to respective session or symposium chairpersons. * Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Merck Research Laboratories,PO Box 2000, R50SW Rahway, NJ 07065-0900; Voice:(908)594- 6301; Fax: (908)594-1530; email: Mary_Baum@merck.com; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671- 1960 ; email: vontersch_rl@mricd1.apgea.army.mil. * QSAR and Related Techniques - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. * New Parameters in Semi-Empirical Molecular Oribatal Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. . * Homology Model Building and Docking - Dr. Jeffrey Blaney, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: jeffb@chiremv.chiron.com. * Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. * The Collaboratory- Dr. Douglas Smith, Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904; voice: (814) 269-2545; fax: (814)269-2798; email: theochem@ctc.com Bioinformatics - Dr. Michael Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. Computational Evaluation of the Synthetic Feasibility of Compounds - Yvonne Martin,Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division New Orleans Meeting, April 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI , Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1995 to respective session or symposium chairpersons. * Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. * Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235-2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3600 ext. 3192; fax: (614)447-3750; email kpc23@acs.org. * Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Global Energy Minimization and Protein Folding- Dr. Ruth Pachter, WL/MLPJ, Building 651,WPAFB, OH 45433-7702; voice: (513)255-6671 ext 3158; email: PACHTERR@ml.wpafb.af.mil. Simulations in Materials Research - Dr, Steve Cook, Air Products and Chemicals, Inc, 7201 Hamilton Blvd., Allentown, PA 18195; voice: (610)481- 2135; fax: (610)481-2446; email: cooksj@ttown.apci.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251- 6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst- Celanese, 96 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@rlmtc.enet.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.com. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. * Applications of Virtual Reality to Chemistry (NEW! just added) - More info later From garciae@ucsub.Colorado.EDU Tue Oct 18 22:21:08 1994 Received: from ucsub.Colorado.EDU for garciae@ucsub.Colorado.EDU by www.ccl.net (8.6.9/930601.1506) id VAA00601; Tue, 18 Oct 1994 21:45:07 -0400 Received: (from garciae@localhost) by ucsub.Colorado.EDU (8.6.9/8.6.9/CNS-3.5) id TAA18989; Tue, 18 Oct 1994 19:45:05 -0600 Date: Tue, 18 Oct 1994 19:45:03 -0600 (MDT) From: Garcia Edgardo Subject: CCL: MD Constraints To: CHEMISTRY@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters, I have some questions on constrained dynamics. Using bond (and angle ?) constraints we can force a better exploration of the conformational space of molecules. Is it possible to make a better sampling of conformations using MD in which the equations or algorithm are not modified but the force constants in the model are enlarged ? In this way the bonds and angles will be forced to stay almost frozen by a pronounced potential well ? Edgardo Garcia Cristol Chem. & Biochem. Univ.of Colorado, Boulder CO, USA From toba@retina.chem.psu.edu Tue Oct 18 23:21:08 1994 Received: from retina.chem.psu.edu for toba@retina.chem.psu.edu by www.ccl.net (8.6.9/930601.1506) id WAA01743; Tue, 18 Oct 1994 22:23:47 -0400 Received: by retina.chem.psu.edu (920110.SGI/1.30) (for CHEMISTRY@ccl.net) id AA15518; Tue, 18 Oct 94 22:15:00 -0400 Date: Tue, 18 Oct 94 22:15:00 -0400 From: toba@retina.chem.psu.edu (Sam 'The Towson Tiger' Toba) Message-Id: <9410190215.AA15518@retina.chem.psu.edu> To: CHEMISTRY@ccl.net Subject: Amber parameters for DMF Cc: toba@retina.chem.psu.edu Dear Netters.... I am trying to simulate Dimethylformamide (DMF) to generate a DMF solvent box. Structure is shown below: O CH3 || / C - N | \ H CH3 I am using amber force field. Which carbon type is most appropriate for the carbonyl carbon in this molecule in the united atom representation? Please mail directly to me at toba@retina.chem.psu.edu Thanx a lot. :) Sam Toba