From owner-chemistry@ccl.net Sat Jul 15 02:09:28 1995 Received: from cs.albany.edu for berg@cs.albany.edu by www.ccl.net (8.6.10/930601.1506) id CAA01416; Sat, 15 Jul 1995 02:07:42 -0400 Received: from matisse.cs.albany.edu (berg@matisse.cs.albany.edu [128.204.2.44]) by cs.albany.edu (8.6.10/HUB01) with ESMTP id CAA27904 for ; Sat, 15 Jul 1995 02:07:41 -0400 From: George Berg Received: (berg@localhost) by matisse.cs.albany.edu (8.6.10/CLI) id CAA15093 for chemistry@ccl.net; Sat, 15 Jul 1995 02:07:38 -0400 Message-Id: <199507150607.CAA15093@matisse.cs.albany.edu> Subject: Third Albany Conference on Computational Biology To: chemistry@ccl.net Date: Sat, 15 Jul 1995 02:07:37 -0400 (EDT) X-Mailer: ELM [version 2.4 PL17] Content-Type: text Content-Length: 3311 CONFERENCE ANNOUNCEMENT 3rd Albany Conference on Computational Biology "Phylogenetic & Structural Relationships Among Proteins" September 28-October 1, 1995 Rensselaerville Conference Center, Rensselaerville, NY The WWW description of the conference is available as: http://www.cs.albany.edu/albany_conference95/ This interdisciplinary meeting will be the third in our series of Albany Conferences on Computational Biology, and will be held September 28 - October 1, 1995 in Rensselaerville near Albany, New York. Like the two predecessors ("Converging Approaches in Computational Biology" in 1990 and "Patterns of Biological Organization" in 1992), the aim of this conference is to explore the computational tools and approaches being developed in diverse fields within biology, with emphasis this year on phylogeny as apparent in relationships on the molecular level. The conference will be designed to provide an environment for a frank and informal exchange among scientists and mathematicians that is not normally possible within the constraints of topical, single-discipline meetings. The theme of the conference, "Phylogenetic and Structural Relationships Among Proteins", will be developed in five sessions: 3-D Structural Relationships Among Proteins, Sequence-Structure Interface, Data Bases, Phylogenetic Methods, and Applications to Molecular Evolution. Leading specialists in the various disciplines have been invited, with the degree of involvement in novel computational approaches as one of the most important criteria of selection. Speakers will include: Joel Sussman (Keynote Speaker): Brookhaven National Laboratory, Weizmann Institute of Science Steven Benner: ETH, Zurich, Switzerland Stephen Bryant: NIH, Computational Biology Branch Cyrus Chothia: MRC, Cambridge, England G. Brian Golding: McMaster University, Hamilton, Ontario David Hillis: University of Texas, Austin, TX Charles Lawrence: Wadsworth Center, Albany, NY Peter Munson: NIH, Analytical Biostatistics Section Spencer Muse: Penn State University Chris Sander: European Bioinformatics Institute, EMBL Caro-Beth Stewart: University at Albany Arlin Stoltzfus: Dalhousie University Jeffrey Thorne: North Carolina State University Shoshana Wodak: Univ Libre de Bruxelles, Belgium Registration information can be obtained by directly contacting the conference coordinator: Carole A. Keith Center for Molecular Genetics & 1995 Albany Conference BIO 126 University at Albany 1400 Washington Avenue Phone: 518/442-4327 Albany, NY 12222 USA FAX: 518/442-4354 Email: carole@cnsibm.albany.edu Information about the meeting sessions and format can be obtained from the following members of the organizing committee: Joachim Frank (co-chair), Wadsworth Center 518-474-7002 joachim@orkney.ph.albany.edu Carmen Mannella (co-chair), Wadsworth Center 518-474-2462 carmen@orkney.ph.albany.edu Jacquelyn Fetrow 518-442-4389 jacque@isadora.albany.edu Charles Lawrence, Wadsworth Center 518-473-3382 lawrence@wadsworth.ph.albany.edu Caro-Beth Stewart, University at Albany 518-442-4342 cs812@csc.albany.edu From owner-chemistry@ccl.net Sat Jul 15 08:39:30 1995 Received: from oxmail2.ox.ac.uk for plyne@vax.ox.ac.uk by www.ccl.net (8.6.10/930601.1506) id IAA02790; Sat, 15 Jul 1995 08:35:45 -0400 From: Received: from vax.ox.ac.uk by oxmail2.ox.ac.uk. with SMTP (PP) id <15141-0@oxmail2.ox.ac.uk.>; Sat, 15 Jul 1995 13:36:03 +0100 Received: by vax.ox.ac.uk (MX V4.1 VAX) id 3; Sat, 15 Jul 1995 13:35:25 +0100 Sender: plyne@vax.ox.ac.uk Date: Sat, 15 Jul 1995 13:35:25 +0100 To: CHEMISTRY@ccl.net Message-ID: <00993640.4E021B1C.3@vax.ox.ac.uk> Subject: Gaussian SCRF Calcs Hi, A very trivial question about Gaussian: I am interested in running an SCRF calculation using Gaussian. Unfortunately I only have access to a Gaussian90 manual. I have figured out how to do a molecular volume calculation but would be grateful if somebody could send me a sample input for a full scrf job. Thanks in advance. Paul plyne@vax.ox.ac.uk From owner-chemistry@ccl.net Sat Jul 15 09:54:31 1995 Received: from unb.ca for AJIT@UNB.CA by www.ccl.net (8.6.10/930601.1506) id JAA03087; Sat, 15 Jul 1995 09:43:01 -0400 Received: from UNBVM1.CSD.UNB.CA by unb.ca (8.6.12/950414-15:35) id KAA04998; Sat, 15 Jul 1995 10:43:00 -0300 Received: from UNBVM1.CSD.UNB.CA by UNBVM1.CSD.UNB.CA (IBM VM SMTP V2R2) with BSMTP id 2252; Sat, 15 Jul 95 10:41:22 ADT Received: from UNB.CA (NJE origin MUSIC@UNBVM1) by UNBVM1.CSD.UNB.CA (LMail V1.2a/1.8a) with BSMTP id 2251; Sat, 15 Jul 1995 10:41:22 -0300 Message-Id: <15JUL95.11543627.0050.MUSIC@UNB.CA> Date: Sat, 15 Jul 95 10:41:18 -0300 From: "Ajit J. Thakkar" To: Cc: "Prof. W. J. Meath" , Subject: Last call for abstracts: 12th CSTC X-Mailer: MUSIC/SP V3.1.1 ******************************************************************** If you are presenting a poster at the 12th Canadian Symposium on Theoretical Chemistry (CSTC), your abstract will appear in the conference book only if it is received by coyy@unb.ca no later than Thursday, July 19. Of course, you may register upon arrival and there will be a few poster slots available at that time as well. ******************************************************************** 12th Canadian Symposium on Theoretical Chemistry 12ieme Symposium Canadien sur la Chimie Theorique Fredericton, 6-11 August/Aout 1995 Co-chairmen: William J. Meath and Ajit J. Thakkar The 12th Canadian Symposium on Theoretical Chemistry will be held August 6-11, 1995 at the Wu Conference Centre, University of New Brunswick, Fredericton, NB, under the co-chairmanship of William J. Meath (University of Western Ontario) and Ajit J. Thakkar (University of New Brunswick). The program will include invited papers and contributed posters in all areas of theoretical chemistry. Contributed papers are welcome in all areas of theoretical chemistry. All contributed papers will be given in poster format. For registration forms, contact the Conference Secretary, 12th CSTC, Department of Chemistry, University of New Brunswick, Fredericton, NB E3B 6E2, Canada. Fax: 506-453-4981. Internet: coyy@unb.ca The schedule for the plenary lectures is given below: MONDAY, August 7 Session 1; Chair: M.C. Zerner, University of Florida H.A. Scheraga, Cornell University Theoretical Studies of Protein Folding A. Rauk, University of Calgary Oxidative Damage to Peptides: Breaking the Ground Session 2; Chair: R.A. Poirier, Memorial University W.L. Jorgensen, Yale University Molecular Recognition in Organic and Biochemical Systems P.G. Mezey, University of Saskatchewan Molecular Shape Analysis from Diatomics to Proteins: Ab Initio Quality Local and Global Electron Density Representations by the Medla Method J.T. Hynes, University of Colorado How Do Acids Ionize in Water? Session 3; Chair: S.G. Whittington, University of Toronto J.M. Andre, Universitaires Notre-Dame de la Paix Theoretical Aspects of the Calculation of Polarizabilities of Organic Polymers D.W. Sumners, Florida State University Topological Entanglement in Polymers Session 4; Chair: R.S. Dumont, McMaster University W.H. Miller, University of California, Berkeley Quantum Theory of Chemical Reaction Rates D.M. Wardlaw, Queen's University The Influence of Hindered Rotations in the Recombination Kinetics of Radicals TUESDAY, August 8 Session 5; Chair: S.M. Rothstein, Brock University D. Ceperley, University of Illinois at Urbana-Champaign Quantum Monte Carlo Methods for Electronic Structure R.E. Kapral, University of Toronto Reaction Dynamics in Mesoscopic Molecular Clusters Session 6; Chair: T.T. Nguyen-Dang, Laval University H.A. Rabitz, Princeton University Intervention and Interrogation of Molecular Dynamics A.D. Bandrauk, Universite de Sherbrooke Molecules in Intense Laser Fields: Dissociation, Ionization, Coulomb Explosions and Stabilization K.C. Showalter, West Virginia University Stabilizing and Tracking Stationary States and Periodic Orbits in Chaotic Systems Session 7; Chair: J. Paldus, University of Waterloo D.J. Moore, Universite de Geneve Berry Phases: Theory and Applications W. Yang, Duke University Linear Scaling Methods for Electronic Structure Calculations: The Divide-and-Conquer Strategy Session 8; Chair: W.G. Laidlaw, University of Calgary D.R. Salahub, Universite de Montreal Structure, Properties, and Reactivity of Clusters and Surfaces from Density Functional Theory K.B. Whaley, University of California, Berkeley Clusters - interpolations and surprises in the science between molecules and bulk phases WEDNESDAY, August 9 Session 9; Chair: J.S. Wright, Carleton University E.R. Davidson, Indiana University Unconventional Applications of Conventional Ab Initio Methods J. Simons, University of Utah Chemically Incorrect Molecular Structures Session 10; Chair: R.J. Boyd, Dalhousie University R.J. Bartlett, University of Florida Excited States Using the Equation-of-Motion Coupled Cluster Method S.D. Peyerimhoff, Universitat Bonn Multi-Reference CI Calculations of Molecular Spectra: From small to large molecules P. Botschwina, Universitat Gottingen Interaction Between Theory and Experiments in the Molecular Spectroscopy of Reactive Species THURSDAY, August 10 Session 11; Chair: B.C. Sanctuary, McGill University M.A. Ratner, Northwestern University Electron Transfer in Molecules and Molecular Wires (tentative) H.J. Kreuzer, Dalhousie University Oscillating Hydrogen-Water Reactions on a Platinum Field Emitter Session 12; Chair: T. Ziegler, University of Calgary D.M. Bishop, University of Ottawa Linear and Nonlinear Optical Properties: the Magnetic Story J. Oddershede, Odense University Response Calculations of Dipole Oscillator Strength Sum Rules and Related Quantities P. Pyykko, University of Helsinki Relativistic Effects on Molecular Properties Session 13; Chair: T. Carrington, Jr., Universite de Montreal C.E. Dykstra, Indiana University-Purdue University,Indianapolis Ab Initio and Model Studies of Weakly Bound Trimers and Other Clusters B. Jeziorski, University of Warsaw Symmetry adapted Perturbation Approach to Intermolecular Potential Energy Surfaces Session 14; Chair: I.P. Hamilton, Wilfred Laurier University D.G. Truhlar, University of Minnesota Kinetics and Reaction Dynamics and their Interface with Potential Energy Surfaces R.J. LeRoy, University of Waterloo Determining Potential Energy Surfaces from the Spectra of Van der Waals Complexes FRIDAY, August 11 Session 15; Chair: G.N. Patey, University of British Columbia S.A. Rice, University of Chicago Properties of Langmuir Monolayers and other Pseudo-Two Dimensional Systems W. Meyer, Universitat Kaiserslautern Theoretical Investigation of the Autoionization Process in Molecular Collision Complexes Session 16; Chair: V.H. Smith, Jr., Queen's University J.N. Murrell, University of Sussex Potentials for Elemental Solids, Surfaces and Clusters; A Unified Scheme From owner-chemistry@ccl.net Thu Jul 13 08:51:12 1995 Received: from saturn.kent.edu for gardner@saturn.kent.edu by www.ccl.net (8.6.10/930601.1506) id IAA22440; Thu, 13 Jul 1995 08:51:11 -0400 Received: by saturn.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA12910; Thu, 13 Jul 1995 08:40:10 -0400 Date: Thu, 13 Jul 1995 08:40:10 -0400 (EDT) From: Leon Gardner To: chemistry@ccl.net Subject: coordinates of atoms in carbohydrates. Message-Id: I am wondering if anyone knows where I can find detailed information on the Cartesian coordinates of atoms in carbohydrates, or in the monosaccharides that compose them. If such information is not available, is there a computer program than can calculate these coordinates.? Thanks for your help. Leon Gardner gardner@saturn.kent.edu