From evi@TC.Cornell.EDU Wed Aug 3 10:21:52 1994 Received: from tiberius.tc.cornell.edu for evi@TC.Cornell.EDU by www.ccl.net (8.6.9/930601.1506) id KAA10705; Wed, 3 Aug 1994 10:05:50 -0400 Received: (from evi@localhost) by tiberius.tc.cornell.edu (8.6.9/8.6.6) id KAA54867; Wed, 3 Aug 1994 10:11:23 -0400 Message-Id: <199408031411.KAA54867@tiberius.tc.cornell.edu> To: chemistry@ccl.net Subject: International Symposium on Computational Molecular Dynamics Date: Wed, 03 Aug 94 10:11:22 -0400 From: Evi Goldfield International Symposium on Computational Molecular Dynamics sponsored by University of Minnesota Supercomputer Institute Computers in Chemistry Division, American Chemical Society Division of Computational Physics, American Physical Society Physical Chemistry Division, American Chemical Society October 24-26, 1994 University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, Minnesota Symposium organizers: Jan Almloef (University of Minnesota), Evelyn Goldfield (Cornell Theory Center), M. Katharine Holloway (Merck Research Laboratories), William Jorgensen (Yale University), Peter Rossky (University of Texas at Austin), George Schatz (Northwestern University), and Donald Truhlar (University of Minnesota) The University of Minnesota Supercomputer Institute is hosting an international symposium on Computational Molecular Dynamics, Monday- through-Wednesday, October 24-26, 1994 (with a reception on the 23rd), at the Hubert H. Humphrey Center located on the University of Minnesota campus in Minneapolis. The coverage of the symposium will include all aspects of the dynamics of molecular systems and the use of molecular dynamics simulations-quantum and classical, few-body and many-body, physics and chemistry. The current list of invited speakers include: Bruce Berne, Chemistry Department, Columbia University, "Multiple Time Scale Methods in Classical and Quantum Molecular Dynamics" Emily A. Carter, Chemistry & Biochemistry Department, University of California-Los Angeles, "Algorithmic Advances in Ab Initio Molecular Dynamics via Molecular Wavefunctions" James Chelikowsky, Chemical Engineering & Materials Science, University of Minnesota, "Quantum Simulations of Clusters Using the Finite-Difference-Pseudopotential Method" Paulette Clancy, Department of Chemical Engineering, Cornell University, "Harnessing the Power of Molecular Simulation for the Study of Crystal Growth" Jean Durup, Laboratoire de Physique Quantique, Universit Paul Sabatier, Toulouse, FRANCE, "Molecular Dynamics Computation of Free Energy Variations in the Dissociation of a Protein-Protein Complex in Solution" Michael Gillan, Department of Physics, University of Keele, UNITED KINGDOM, "Massively Parallel Molecular Dynamics" Trygve Helgaker, Department of Chemistry, University of Oslo, NORWAY, "The Direct Integration of Ab Initio Potential Energy Surfaces-Is It a Practical Proposition?" Jan Hermans, Department of Biochemistry and Biophysics, University of North Carolina-Chapel Hill, and North Carolina Supercomputing Center, "Simulations of Peptide Structure: Doing Experiments with Theory" Michael L. Klein, Chemistry Department, University of Pennsylvania, "Dynamical Studies of Expanded Metal Compounds" Ronnie Kosloff, The Hebrew University, ISRAEL, "Propagation Methods for Quantum Time Dependent Molecular Dynamics" Uzi Landman, School of Physics, Georgia Tech, "Classical and Quantum MD Simulations of Interfacial Phenomena, Collisions, and Clusters" Claude Leforestier, Laboratoire de Chimie Thorique, Universit de Paris Sud, FRANCE, "L2 Method Approach to Rate Constant Calculations. Applications to the H + O2 HO + O Combustion Reaction" Peter Lomdahl, Los Alamos National Laboratory, "Multi-Million Particle Molecular Dynamics on the CM-5" Paul Madden, Physical Chemistry Laboratory, UNITED KINGDOM, "Molecular Dynamics Simulation of 'Covalent' 'Ionic' Systems: Structure and Dynamics in Strong Liquids" Craig Martens, Department of Chemistry, University of California- Irvine, "Simulation and Theory of Ultrafast Dynamics in Clusters and Condensed Phases" Ken Merz, Department of Chemistry, Penn State University, "Computer Simulation of Reactive Processes Using Coupled Quantum Mechanical/Molecular Mechanical Methods" Daniel Neuhauser, Department of Chemistry, University of California- Los Angeles, "Exact Calculations for Four Atom Rearrangement Reactions" Michele Parrinello, Max-Planck-Institut fuer Festkoerperforschung, GERMANY, "Ab Initio Molecular Dynamics Simulation of Water and Aqua Solutions" David Pearlman, Vertex Pharmaceuticals, "How Can Free Energy Simulations Be Made More Reliable?" Montgomery Pettitt, Department of Chemistry, University of Houston, "Molecular Dynamics of Myoglobin in Solution" Tamar Schlick, New York University and Howard Hughes Medical Institute, "New Algorithmic Approaches for Molecular Dynamics" Terry Stouch, Bristol Meyers Squibb, "Molecular Dynamics Simulations of Biomembranes: Membrane Protein Dynamics and Drug Permeation" Julian Tirado-Rives, Department of Chemistry, Yale University, "MD Simulations of Protein Dynamics and Unfolding in Solution" Steve Walch, NASA Ames Research Center, "Computed Potential Energy Surfaces and Minimum Energy Paths for Chemical Reactions" John Zhang, Department of Chemistry, New York University, "Time- Dependent Quantum Dynamics Studies for Chemical Reactions" In addition to the invited talks, there will also be poster papers to contribute to what we anticipate will be a fruitful exchange of information among a broader group of computational chemists and physicists than one usually encounters at a single meeting. Contributed poster papers are invited and strongly encouraged. Confirmed poster contributors at this date include Jan Almloef, H. Ted Davis (University of Minnesota), David Ferguson (University of Minnesota), Evelyn Goldfield, J. Woods Halley (University of Minnesota), Lester Harris (Abbott Northwestern Hospital), Peter Rossky, George Schatz, and Donald Truhlar. Persons who wish to present a poster should send a one-page abstract by August 15, 1994. Late posters will be accepted on a "space available basis". The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the cosponsoring divisions of the American Physical Society and American Chemical Society, listed at the top. To receive more information regarding the meeting, including a list of lecture titles, contact the Symposium Administrator: Michael J. Olesen Supercomputer Institute University of Minnesota 1200 Washington Avenue South Minneapolis, MN 55415 phone: (612) 624-1356 fax: (612) 624-8861 electronic mail: olesen@msi.umn.edu PREREGISTRATION IS REQUIRED REGISTRATION FORM International Symposium on Computational Molecular Dynamics sponsored by the University of Minnesota Supercomputer Institute in cooperation with the Division of Computational Physics, American Physical Society; the Computers in Chemistry Division, American Chemical Society; and the Physical Chemistry Division, American Chemical Society October 24-26, 1994 to be held at the Hubert H. Humphrey Center Minneapolis, Minnesota The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the cosponsoring divisions of the American Physical Society and American Chemical Society, listed at the top. Please register the following person for the workshop: Prof. | | Dr. | | Mr. | | Ms. | | First and Last Name: department: college/university/company: street address: city, state, zip / country: Telephone number: Fax number: Electronic mail address: | | I wish to present a poster paper | | Enclosed is the abstract for the poster paper | | will submit the abstract by the August 15, 1994 deadline | | I do not wish to present a poster paper Return completed form and registration fee to: Michael Olesen Symposium Administrator Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN 55415 Tel: (612) 624-1356 Fax: (612) 624-8861 E-mail: olesen@msi.umn.edu The registration fee includes a reception on Sunday night October 23, a banquet on Monday night at the Whitney Hotel, and group lunches on Monday, October 24, Tuesday, October 25, and Wednesday October 26 at the Hubert H. Humphrey Institute. If, after you register, you discover you cannot attend, please cancel your registration so that we can make the space available to another participant. SPACE IS LIMITED. PREREGISTRATION IS REQUIRED. Please e-mail me the e-mail versions of our meeting announcment and registration form. Don - -- Michael J. Olesen Research Programs Administrator University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN 55415 office: (612) 624-1356 fax: (612) 624-8861 email: olesen@msi.umn.edu From abbas@VNET.IBM.COM Wed Aug 3 11:21:51 1994 Received: from VNET.IBM.COM for abbas@VNET.IBM.COM by www.ccl.net (8.6.9/930601.1506) id LAA12073; Wed, 3 Aug 1994 11:06:11 -0400 From: Message-Id: <199408031506.LAA12073@www.ccl.net> Received: from RHQVM02 by VNET.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 8154; Wed, 03 Aug 94 11:07:38 EDT Date: Wed, 3 Aug 94 11:11:04 EDT To: chemistry@ccl.net Subject: Drug Development Forums I was wondering if there are any forums pertaining to drug development including clinical trials. Any help would be greatly appreciated. I am at abbas@vnet.ibm.com Thanx From patricio@Vantage.GTE.COM Wed Aug 3 12:21:56 1994 Received: from sneetches.vantage.gte.com for patricio@Vantage.GTE.COM by www.ccl.net (8.6.9/930601.1506) id LAA12998; Wed, 3 Aug 1994 11:50:54 -0400 Received: by sneetches.vantage.gte.com (4.1/SMI-4.1) id AA00581; Mon, 1 Aug 94 17:37:24 EDT Date: Mon, 1 Aug 94 17:37:24 EDT From: patricio@Vantage.GTE.COM (Patricio Burbano) Message-Id: <9408012137.AA00581@sneetches.vantage.gte.com> To: chemistry@ccl.net Subject: PolyAluminumCloride Hi again, sorry for sending the question again, the problem is that the T1 line we had in the office got disconnected, and we have not been able to put it back, and I had no chance to read my mail since. Please send me information about the production of PolyAluminumCloride, or tell me where I can find it. Thanks a lot. patricio@sneetches.vantage.gte.com From CUNDARIT@MSUVX1.MEMPHIS.EDU Wed Aug 3 12:26:45 1994 Received: from msuvx1.memphis.edu for CUNDARIT@MSUVX1.MEMPHIS.EDU by www.ccl.net (8.6.9/930601.1506) id LAA12855; Wed, 3 Aug 1994 11:41:30 -0400 From: Received: from MSUVX1.MEMPHIS.EDU by MSUVX1.MEMPHIS.EDU (PMDF V4.3-8 #7188) id <01HFGWSOHPD6A771IT@MSUVX1.MEMPHIS.EDU>; Wed, 03 Aug 1994 10:48:05 -0500 (CDT) Date: Wed, 03 Aug 1994 10:48:05 -0500 (CDT) Subject: Re: CCL:compilations of NMR data for organometallics To: kauppm@CHIMCN.UMontreal.CA Cc: chemistry@ccl.net Message-id: <01HFGWSOHPD8A771IT@MSUVX1.MEMPHIS.EDU> X-VMS-To: IN%"kauppm@CHIMCN.UMontreal.CA" X-VMS-Cc: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT >Dear netters, > >We have embarked on a project of calculating ligand NMR chemical shifts >for organometallics "ab initio" using density functional techniques. >Right now, we are in the process of validation of the method, i.e. >calculating a reasonably large number of molecules to see >how good our method works. > >Regards, Martin Kaupp > This sounds like an interesting and potentially very significant project. Might I suggest as a family of complexes which would be of great interest to experimental and comp inorganic chemists alike, those complexes which have a multiple bond between a transition metal and a main group element. Many of these complexes are intermediates in a variety of catalytic, biochemical and advanced materials pathways. Hence many of them are often not stable enough for structural characterization, but often one can get an NMR and try to deduce something about their chemistry that way. Having a comp scheme to compare with proposed intermediates such as this would be very valuable. The book by Nugent and Mayer is a good starting point. Nugent, W. A.; Mayer, J. M. "Metal-Ligand Multiple Bonds;" Wiley: New York, 1988. Wigley (Arizona) has a review on imido (M=N) complexes due out soon with a section on NMR. Imido complexes are notoriously difficult to probe with IR and thus an NMR scheme would be very useful. The review is due out soon in Progress in Inorganic Chemistry. There is also a clever little paper by Nugent et al. (Inorg Chim Acta 1982, 65, L91) in which the NMR shifts of imido complexes are used to probe the bonding of imidos; this is probably one of the most insightful papers on imido bonding. Barfield (arizona) published a paper several years ago (in J Chem Phys) on predicting the NMR of oxo (M=O) and sulfido (M=S) complexes. Many of these systems are small and symmetrical which might be of use in calibrating the methods. Finally, there has been much interst in probing the bonding in phosphinidene complexes by looking at the 31P shifts of the multiply bonded P. I can provide exptl refs if you are interested. Hope the various ramblings are of some use. Tom ------------------------------------------------------------------------------ Thomas R. Cundari Address until the end of August Asst. Professor of Chemistry Tom Cundari Computational Inorganic Chemistry Lab Visiting Scientist University of Memphis CST-3, C346 Memphis, TN 38152 Los Alamos National Lab phone: 901-678-2629 Los Alamos, NM 87545 fax: 901-678-3447 phone: 505-665-8014 e-mail: cundarit@memstvx1.memst.edu fax: 505-665-3688 http://www.memst.edu/chemistry/umchem.html e-mail: same as always ------------------------------------------------------------------------------- From e1enhshc@nab.usace.army.mil Wed Aug 3 15:21:50 1994 Received: from nab41.nab.usace.army.mil for e1enhshc@nab.usace.army.mil by www.ccl.net (8.6.9/930601.1506) id OAA15360; Wed, 3 Aug 1994 14:46:55 -0400 Date: Wed, 3 Aug 1994 14:46:55 -0400 Message-Id: <199408031846.OAA15360@www.ccl.net> To: CHEMISTRY@ccl.net Subject: Computational Chemistry List From: e1enhshc@nab41.nab.usace.army.mil (Scott H. Chang) Dear Dr. Labanowski: Please tell me what computational chemistry programs you have for Intel-486 PC. Thank you in advance. Scott Chang, Ph. D. From proctor!mvl.pg.com!LAIDIG_WD@ms.uky.edu Wed Aug 3 16:22:07 1994 Received: from mozart.ms.uky.edu for proctor!mvl.pg.com!LAIDIG_WD@ms.uky.edu by www.ccl.net (8.6.9/930601.1506) id PAA16331; Wed, 3 Aug 1994 15:48:27 -0400 From: Received: from s.ms.uky.edu by mozart.ms.uky.edu id an24510; 3 Aug 94 15:27 EDT Received: by mvl.pg.com (UUPC/extended 1.11q); Wed, 03 Aug 1994 15:27:27 edt Sender: Postmaster Message-ID: <2e3fef9f.proctor@mvl.pg.com> Date: 3 Aug 94 14:41:00 EDT To: chemistry@ccl.net Subject: Looking for discussion of superdelocalizability Dear netters; I am looking for recent (not 1957) references (both journal articles and books) to superdelocability including formulae and a discussion of the theory and application of these quantities. Please respong to me and I will summarize to the list. Thanks, Bill Laidig From tripos!metis!matt@uunet.uu.net Wed Aug 3 17:21:50 1994 Received: from relay3.UU.NET for tripos!metis!matt@uunet.uu.net by www.ccl.net (8.6.9/930601.1506) id QAA17114; Wed, 3 Aug 1994 16:43:09 -0400 Received: from uucp7.UU.NET by relay3.UU.NET with SMTP id QQxbkd02558; Wed, 3 Aug 1994 16:48:40 -0400 Received: from tripos.UUCP by uucp7.UU.NET with UUCP/RMAIL ; Wed, 3 Aug 1994 16:48:50 -0400 Received: from metis.UUCP by tripos (4.1/SMI-4.0) id AA08309; Wed, 3 Aug 94 15:08:06 CDT Received: by metis.UUCP (4.0/4.7) id AA07409; Wed, 3 Aug 94 15:07:53 CDT From: tripos!metis!matt@uunet.uu.net (Matt Clark) Message-Id: <9408032007.AA07409@metis.UUCP> To: uunet!ccl.net!chemistry@uunet.uu.net Subject: Tripos Seminar Announcement Date: Wed, 03 Aug 94 15:07:53 EDT Seminar Announcement: Mass Screening and Compound Design: Integrated Advances in Discovery September 7, Princeton, NJ September 8, Cambridge, MA ------------------------------------------------------------------------------ Tripos and Silicon Graphics invite you to learn about recent advances in compound discovery. The seminar will emphasize the applications of new software for mass screening and productivity tools in molecular design. The seminars will be held at the Nassau Inn in Princeton on September 7, and at the Guest Quarters Suite Hotel in Cambridge on September 8. The seminar is free and Tripos will provide lunch and other refreshments. If you are interested in attending, please send me e-mail or call Haley Webb 1-800-323-2960 and I will mail you more information and directions. If you use e-mail please include your address, telephone number, and number of people in your group that will attend, and the location of the seminar you will attend. The agenda includes: Dr. Scott DePriest, Tripos "An Integrated System for Drug Design" Debbie Loughney, Johnson & Johnson "Research Applications of Tripos UNITY Software in the Discovery Cycle" Dr. Bob Clark, Tripos "Innovative Tools for Computer-Aided Mass Screening" Dr. Akbar Nayeem, Tripos "Biomolecular Modeling Applications" Review of new hardware developments by Silicon Graphics Discussion of NMR structure determination Demonstrations and Hand-On session From tripos!metis!matt@uunet.uu.net Wed Aug 3 17:29:25 1994 Received: from relay3.UU.NET for tripos!metis!matt@uunet.uu.net by www.ccl.net (8.6.9/930601.1506) id QAA17114; Wed, 3 Aug 1994 16:43:09 -0400 Received: from uucp7.UU.NET by relay3.UU.NET with SMTP id QQxbkd02558; Wed, 3 Aug 1994 16:48:40 -0400 Received: from tripos.UUCP by uucp7.UU.NET with UUCP/RMAIL ; Wed, 3 Aug 1994 16:48:50 -0400 Received: from metis.UUCP by tripos (4.1/SMI-4.0) id AA08309; Wed, 3 Aug 94 15:08:06 CDT Received: by metis.UUCP (4.0/4.7) id AA07409; Wed, 3 Aug 94 15:07:53 CDT From: tripos!metis!matt@uunet.uu.net (Matt Clark) Message-Id: <9408032007.AA07409@metis.UUCP> To: uunet!ccl.net!chemistry@uunet.uu.net Subject: Tripos Seminar Announcement Date: Wed, 03 Aug 94 15:07:53 EDT Seminar Announcement: Mass Screening and Compound Design: Integrated Advances in Discovery September 7, Princeton, NJ September 8, Cambridge, MA ------------------------------------------------------------------------------ Tripos and Silicon Graphics invite you to learn about recent advances in compound discovery. The seminar will emphasize the applications of new software for mass screening and productivity tools in molecular design. The seminars will be held at the Nassau Inn in Princeton on September 7, and at the Guest Quarters Suite Hotel in Cambridge on September 8. The seminar is free and Tripos will provide lunch and other refreshments. If you are interested in attending, please send me e-mail or call Haley Webb 1-800-323-2960 and I will mail you more information and directions. If you use e-mail please include your address, telephone number, and number of people in your group that will attend, and the location of the seminar you will attend. The agenda includes: Dr. Scott DePriest, Tripos "An Integrated System for Drug Design" Debbie Loughney, Johnson & Johnson "Research Applications of Tripos UNITY Software in the Discovery Cycle" Dr. Bob Clark, Tripos "Innovative Tools for Computer-Aided Mass Screening" Dr. Akbar Nayeem, Tripos "Biomolecular Modeling Applications" Review of new hardware developments by Silicon Graphics Discussion of NMR structure determination Demonstrations and Hand-On session From crawdad@zopyros.ccqc.uga.edu Wed Aug 3 19:29:26 1994 Received: from athena.cs.uga.edu for crawdad@zopyros.ccqc.uga.edu by www.ccl.net (8.6.9/930601.1506) id TAA01141; Wed, 3 Aug 1994 19:12:26 -0400 Received: from zopyros.ccqc.uga.edu by athena.cs.uga.edu (4.1/25-eef) id AA29768; Wed, 3 Aug 94 19:15:41 EDT Received: by zopyros.ccqc.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA22858; Wed, 3 Aug 1994 19:17:47 -0400 From: crawdad@zopyros.ccqc.uga.edu (T. Daniel Crawford) Message-Id: <9408032317.AA22858@zopyros.ccqc.uga.edu> Subject: Re: Matrix Element Question To: chemistry@ccl.net Date: Wed, 3 Aug 1994 19:17:46 -0500 (EDT) X-Mailer: ELM [version 2.4 PL20] Content-Type: text Content-Length: 941 Aiaz Bakassov, Phys. Chem., ETH Zurich writes: } } 2) Why this question: } in particular, because my own } pencil&paper calculations } give results differing from some } in Szabo&Ostlund. } For example, p.73, } exercise 2.13, case a # b, r=s, } I've found that both "+" and "-" } signs are possible for the matrix } element while in the book only } "-" sign stands. } And, naturally, one (me!) cannot load } the expression into a program } being not sure that it is 100% correct. I would like to see your derivation for this element, if you have time. I have also derived this expression, but obtained the same answer as S&O. I believe that if you derive the equation using second-quantization that you will obtain the correct result. Are there any other responses to this question? -Daniel -- T. Daniel Crawford Center for Computational Quantum crawdad@smerdis.ccqc.uga.edu Chemistry From tgm@SSD.intel.com Wed Aug 3 21:29:25 1994 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.6.9/930601.1506) id UAA03248; Wed, 3 Aug 1994 20:40:37 -0400 Received: from idaho.SSD.intel.com by SSD.intel.com (4.1/SMI-4.1) id AA01531; Wed, 3 Aug 94 17:45:38 PDT Date: Wed, 3 Aug 94 17:45:38 PDT From: "Timothy G. Mattson" Message-Id: <9408040045.AA01531@SSD.intel.com> To: CHEMISTRY@ccl.net Subject: CFP: Parallel Comp. in Comp. Chem. SYMPOSIUM ANNOUNCEMENT AND 2nd CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. I need 150 word abstracts no later than October 15, 1994. To help with planning, however, I need to know as soon as possible if you plan to submit an abstract. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com