From owner-chemistry@ccl.net Mon May 27 06:49:57 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id GAA02620; Mon, 27 May 1996 06:00:56 -0400 (EDT) Received: from meshsv02.tk.mesh.ad.jp for yoshicad@mxa.meshnet.or.jp by bedrock.ccl.net (8.7.5/950822.1) id GAA07633; Mon, 27 May 1996 06:00:48 -0400 (EDT) From: Received: from yoshitomi.mxa.meshnet.or.jp (fuku2DU26.fo.mesh.ad.jp [133.205.161.59]) by meshsv02.tk.mesh.ad.jp (8.6.12+2.4W/3.3W8-) with SMTP id TAA19677; Mon, 27 May 1996 19:00:22 +0900 Date: Mon, 27 May 96 18:50:28 PDT Subject: dipole moment To: chemistry@ccl.net X-Mailer: Chameleon - TCP/IP for Windows by NetManage, Inc. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-2022-JP Dear Netters; I would like to know the effect of dipole moment of ligands to the interaction at the binding site. I think the attractive/repulsive effects between dipole moment of ligands and ligand binding site (such as pi electron of aromatic amino acids or charged amino acids) should not be neglected to estimate the interaction energy. So, I would like to know the references which the contribution of dipole moment of ligands to it's affinity for protein or DNA is issued. Koji Kanzaki( Yoshitomi Pharmaceutical Industries, LTD ) 955 Koiwai, Yoshitomi-cho, Chikujo-gun, Fukuoka, JAPAN 871 e-mail: yoshicad@mxa.meshnet.or.jp Fax: +81-0979-24-3127 Phone: +81-0979-23-8974(direct) From gerardo@houston.cray.com Mon May 27 21:50:03 1996 Received: from timbuk.cray.com for gerardo@houston.cray.com by www.ccl.net (8.7.5/950822.1) id UAA11941; Mon, 27 May 1996 20:53:51 -0400 (EDT) Received: from houston.cray.com (gerardo@houston.cray.com [128.162.61.112]) by timbuk.cray.com (8.7.5/CRI-gate-8-2.11) with SMTP id TAA03517; Mon, 27 May 1996 19:37:21 -0500 (CDT) Received: by houston.cray.com (SMI-8.6/CRI-5.13) id TAA29194; Mon, 27 May 1996 19:37:18 -0500 From: gerardo@houston.cray.com (Gerardo Cisneros) Message-Id: <199605280037.TAA29194@houston.cray.com> Subject: FINAL PROGRAM: 3rd UNAM-Cray Supercomputing Symposium To: amber@cgl.ucsf.edu, anneal@cs.ucla.edu, apchem@mailbase.ac.uk.cray.com, c2-l@msi.com, cache@pacificu.edu, charmm-bbs@emperor.harvard.edu, chemconf@umdd.umd.edu, chemistry@www.ccl.net, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, mmodinfo@uoft02.utoledo.edu, sybyl@extreme.chem.rpi.edu Date: Mon, 27 May 1996 19:37:16 -0500 (CDT) X-Mailer: ELM [version 2.4 PL24-CRI-c] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Here is the Final Program for the 3rd UNAM-CRAY Supercomputing Conference, "Computational Chemistry". This information, along with abstracts, is available on the WWW at http://www.super.unam.mx/super/symposium/simposio96.html A registration form and hotel information are included. We hope to see you in Mexico. Saludos, Gerardo -- Dr. Gerardo Cisneros |Cray Research de Mexico, S.A. de C.V. Senior Scientist |Insurgentes Sur 1685-704, Col. Guadalupe Inn gerardo@cray.com |01020 Mexico, D.F. (+52+5)622-8584 |MEXICO ------------------------------------------------------------------------- Monday, August 12 Afternoon-Evening: Registration, Royal Hotel Pedregal 20:00 Welcoming Cocktail, Royal Hotel Pedregal - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Tuesday, August 13 8:30 Opening ceremony Auditorio "Carlos Graef", Amoxcalli, Facultad de Ciencias, Universidad Nacional Aut\'onoma de M\'exico (UNAM) 9:00 (Invited talk) Per-Olov L\"owdin, University of Uppsala and University of Florida "On the Use of Resolvent Methods and Inner Projections in the Development of Computational Quantum Chemistry in the Future" 10:00 Claudia Mancera, J. A. Cogordan and Roberto Martinez, UNAM "Molecular Dynamics Simulations of B-DNA Intercalator Complexes" 10:30 Carlos Kubli-Garfias, UNAM "Ab Initio Study of Testosterone Conformers" 11:00 Coffee Break 11:30 (Invited talk) Dennis R. Salahub, University of Montreal "Opportunities for HPCC Involving DFT" 12:30 Jorge Seminario, University of New Orleans "A Combined DFT/MD Procedure for the Study of Energetic Materials" 13:00 Ang\'elica Zacar\'\i as and Miguel Castro, UNAM "Density Functional Study of Fe-N$_2$, Fe$_2$-N$_2$ and Fe$_2$S$_2$-N$_2$" 13:30 Lunch Break 15:30 (Invited talk) R. J\'auregui, C.F. Bunge and E. Ley-Koo, UNAM "Theory of the N-electron Dirac equation with two-body interactions" 16:30 Coffee Break 17:00 Ajay C. Limaye, University of Pune "Parallel MP2 Energy Evaluation: A Simulated Shared Memory Approach on Distributed Memory Parallel Machines" 17:30 B. Dietz, T. H. Seligman and M. Lombardi, UNAM "The Rydberg Molecule: A Model Case for the Study of Chaos in Structure and Scattering" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Wednesday, August 14 9:00 (Invited talk) Ludger Br\"ull, Bayer AG "Optimization of entire chemical production plants" 10:00 Diana Guenzburguer, Centro Brasileiro de Pesquisas Fisicas "Electronic structure and hyperfine properties of molecules and solids by cluster methods" 10:30 Andrea Gerson, University of South Australia "The Surface Modification of Kaolinite using Water Vapour Plasma" 11:00 Coffee Break 11:30 (Invited talk) Roger Elliott, Oxfor University "The development of supercomputing in the UK---past, present and future?" 12:30 Marek T. Michalewicz and Roger W. Brown, CSIRO and Cray Research, Inc. "Electronic Structure Computations of Very Large Non-Periodic Atomic Systems on PVP and MPP CRAY Architectures" 13:00 M. Cruz, M. R. Beltr\'an, C. Wang and J. Tag\"ue\~na-Mart\'\i nez, UNAM "Computational Modelling of Electronic and Optical Properties in Porous Silicon" 13:30 Lunch Break 15:30 (Invited talk) Charlotte Froese Fischer, Vanderbilt University "Large Scale Atomic Structure Calculations" 16:30 Coffee Break 17:00 Elena Charro and Inmaculada Mart\'{\i}n, Universidad de Valladolid "Systematic Trends of Silicon Sequence: a Relativistic Quantum Defect Orbital Study" 17:30 Gerardo Cisneros and Carlos F. Bunge, Cray Research de Mexico and UNAM "Analysis and evaluation of CI matrices in terms of indicial structures for singly and doubly excited substitutions from a closed shell determinant" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Thursday, August 15 9:00 (Invited talk) Mark A. Stadtherr and Jayarama U. Mallya, U. of Notre Dame and Cray Research, Inc. "Computational Strategies for Chemical Process Engineering Using Parallel/Vector Supercomputers" 10:00 G.M. Ostrovsky, Yu.M. Volin and D.V. Golovashkin, Karpov Institute of Physical Chemistry, NIFHI "Optimization of chemical processes under uncertainty" 10:30 Jason Lye, Harold S. Freeman and David Hinks, North Carolina State University "Computational Chemistry Applied to Synthetic Dyestuffs" 11:00 Coffee Break 11:30 (Invited talk) S. B. Trickey, University of Florida "Simple DFT-LSDA Modelling of the Molecular-like Aspects of Ultra-thin Film Properties" 12:30 J. F. Rivas-Silva, A. Flores-Riveros, M. Berrondo and A. Ayuela, UNAM, Brigham Young University and Technishe Universit\"at Dresden "Optical Properties of Ce$^{+3}$ Embedded in a LIGDBO crystal" 13:00 A. F. Kovalenko, UNAM "Scattering of a Carrier by a Charged Center Situated Near a Semiconductor-Insulator Interface" 13:30 Lunch Break 15:30 (Invited talk) Michel Dupuis, Pacific Northwest Laboratory "Ab Initio Study of Mixed-Valence Complexes" 16:30 Coffee Break 17:00 M.T. Michalewicz, D.A. Winkler, M. Brunger, I.E. McCarthy and W. von Niessen CSIRO, Flinders University of South Australia and Technische Universit\"at Braunschweig "A UniChem and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene" 17:30 Sundaravel P. Ananthavel and Manjunatha S. Hegde, Indian Institute of Science "Ab-initio MO studies of Donor-Acceptor and Hydrogen Bonded Complexes" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Friday, August 16 9:00 (Invited talk) Ren\'{e} Ba\~{n}ares-Alc\'{a}ntara, University of Edinburgh "A Model of the Chemical Engineering Design and Modelling Processes" 10:00 Luis Javier Alvarez, Jorge E. S\'anchez-S\'anchez, Javier Fern\'andez-Sanz and Jos\'e Antonio Odriozola, UNAM, Universidad de Sevilla and CSIC "A Critical Review of Gamma-Alumina Quantum Mechanical and Molecular Dynamics Studies" 10:30 Orest Pizio and Andrij Trokhymchuk, UNAM "Solution of integral equations and Monte Carlo simulations for the models of chemically associating fluids at interfaces" 11:00 Coffee Break 11:30 (Invited talk) Matti Manninen, University of Jyv\"askyl\"a (Title to be confirmed) 12:30 Simon C. Potter, Dominic J. Tildesley, Andrew N. Burgess and Steve C. Rogers University of Southampton, University of London Imperial College od Science, Technology and Medicine; and ICI Chemicals and Polymers Ltd. "Molecular dynamics simulation of difluoromethane: orthobaric densities, enthalpies and structure" 13:00 Ignacio L. Garz\'on and Alvaro Posada-Amarillas, UNAM and Universidad de Sonora "Molecular Dynamics Study of the Structural Properties of Liquid and Amorphous Ni" 13:30 Lunch Break 15:30 (Invited talk) Walter R. Johnson, University of Notre Dame "Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities" 16:30 Coffee Break 17:00 Milton Medeiros and Maria Eugenia Costas, UNAM "Monte Carlo Study of a Polarizable Model for Water" 17:30 Flor Marina Poveda and Fernando Ruette, Universidad Nacional de Colombia and Centro de Qu\'{\i}mica (Venezuela) "Theoretical Modelling of Hydrogenation Reactions of CH$_n$ ($n=0, 1, 2, 3$) Fragments on a Nickel Catalyst" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Poster I -- Tuesday and Wednesday, August 13-14. L. H. Rodr\'{\i}guez-Merino and J. F. Rivas-Silva, Universidad Aut\'onoma de Puebla "Absorption and Emission of Alkali-Halides Doped With Thalium Through HF and DFT Approaches: A Comparison" J. Carlos Ruiz-Su\'arez, J. Torres-Jim\'enez y L. G. Ruiz-Su\'arez CINVESTAV-IPN, ITESM-Morelos and UNAM "Genetic Optimization of Random Kinetic Mechanisms" Christof Jung, UNAM "The role of unstable invariant sets in chemical reactions" B. Dietz, F. Leyvraz and T. H. Seligman, UNAM "The Transition from the Harmonic Oscillator to Chaos" K. Michaelian and E. Ram\'{\i}rez-Jaramillo, UNAM "Evolving Crystals with Genetic Al\-go\-rithms" Andrij Trokhymchuk, UNAM "Application of the Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulation of Liquids with Electrostatic Interactions" Isidoro Garc\'\i a-Cruz, V\'\i ctor Uc-Rosas and Annik Vivier-Jegoux Instituto Mexicano del Petr\'oleo and Universidad Aut\'onoma Metropolitana---Iztapalapa "Model calculations for alcane hydrogen abstractions by OH radicals" Esther Agacino, Pablo de la Mora and Miguel Castro, UNAM "Theoretical Study of Carbon Clusters" Jes\'us Hern\'andez-Trujillo, Miguel Costas and Fernando Colmenares, UNAM "Pseudopotential MP2 Ab Initio Calculations of the Benzene-Hexafluorobenzene Complex" Maria Eugenia Costas, Estrella Ramos and Rodolfo Acevedo-Ch\'avez UNAM and Universidad Au\'onoma de Puebla "DFT Study of Purine-type Heterocycles: Hypoxanthine and Allopurinol" Joel Ireta and Marcelo Galv\'an Universidad Aut\'onoma Metropolitana---Iztapalapa "Plane waves basis sets in the description of diatomic anions and valence charge density" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Poster II -- Thursday and Friday, August 15-16. Kanidtha Hansongnern, Orawan Sirichote, Robert L. Metcalf, Philip A. Lewis, Chatchai Jantaraprim and Susan Gustafson Prince of Songkla University, University of Illinois and Cray Research, Inc. "Theoretical Studies of Some Attractants as a Probe for Receptors in the Southern Corn Rootworms (SCR)" Shridhar R. Gadre, Ajay C. Limaye and Savita S. Pundalik University of Pune "Molecular Tailoring Approach for Simulation of Electrostatic Properties and Molecular Recognition Studies" "MoO3 and a theoretical electronic calculation" Donald Homero Galv\'an, UNAM Carlos Quintanar, E. Mu\~noz, R. Gleason, J. L. Bold\'u and Miguel Castro, UNAM "Density Functional Calculations for a Mn Impurity in Cubic Symmetry Sites of NaCl" Eduardo Jardon, Fernando Colmenares, Manuel Martinez-Magadan and Octavio Novaro UNAM and Instituto Mexicano del Petr\'oleo "Theoretical Study of the Interaction of the Hydrogen Molecule with Sulfur Systems of Iron and Molybdenum." Pablo de la Mora, Sabina Ruiz and Miguel Castro, UNAM "Vibrational analysis of the Cu(2)-O(4)-Cu(1)-O(4)-Cu(2) cluster of the YBa$_2$Cu$_3$O$_7$ superconductor" A. A. Huerta and J. A. Cogordan, UNAM "Analysis of Water Distribution Around DNA-Triplex Molecules" L. E. Sansores and Roberto Salced, UNAM "Electronic Structure of the 4n{$\pi$} + 4n{$\pi$} Cyclobutadienoquinone" Gerardo G. Naumis, C. Wang and R. A. Barrio, UNAM "Renormalization Approach to Electronic Properties of Large Quasiperiodic Lattices" Rene Fournier, University of Nevada Las Vegas "Theoretical study of the photoabsorption and photodetachment spectra of niobium clusters" ------------------------------------------------------------------------- REGISTRATION The conference registration fee is US$300, which includes a copy of the proceedings and a ticket for the closing dinner. There will be a reduced registration fee for students of domestic academic institutions. Please fill in the following form and return by e-mail to: simposio@servidor.unam.mx +---------------------------------------------------------------+ | REGISTRATION FORM | | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | +---------------------------------------------------------------+ Name (last, first): E-mail address: Institution: Address: Phone: Fax: ---------------------------------------------------------------------- Contact Address: 3rd UNAM-CRAY Supercomputing Conference DGSCA/UNAM Apdo. Postal 20-059 01000 Mexico, D.F. MEXICO Electronic Mail: simposio@servidor.unam.mx Fax: (+52+5) 622-8043 ----------------------------------------------------------------------- HOTEL INFORMATION A block of rooms has been reserved at the Royal Hotel Pedregal, which is a five-star hotel near the UNAM main campus. The rate per night will be Mex$494.50, Value Added Tax (15%) included. At the current rate of exchange this is about US$66.00. Transportation will be provided between the hotel and the Amoxcalli building where the conference sessions will be held. Attendees are requested to make their own reservations directly with the hotel. MAKE SURE YOU MENTION THE "UNAM-CRAY II" GROUP RATE WHEN MAKING YOUR RESERVATION. Name, address and numbers at the hotel follow: Royal Hotel Pedregal Periferico Sur 4363 Col. Jardines en la Monta~na 14210 Mexico, D.F. MEXICO Phone: (+52+5)726-9036 Fax: (+52+5)645-7964 -----------------------------------------------------------------------