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1 OOrrggaanniizziinngg CCoommmmiitttteeee Delbert Bagwell U.S. Army ERDC Cary F. Chabalowski U.S. Army Research Laboratory Glake Hill Jackson State University William A. Lester, Jr. University of California at Berkeley Jerzy Leszczynski (Chairman) Jackson State University David Magers Mississippi College Gerald Maggiora Pfizer, Inc. Alan L. Middleton U.S. Army Engineer Research and Development Center Donald G. Truhlar University of Minnesota SSttaaffff Shonda Allen Jackson State University Olexandr Isayev Jackson State University Debra Jackson Jackson State University Tracye Lewis Jackson State University Yevgeniy Podolyan Jackson State University Ilya Yanov Jackson State University SSuuppppoorrtt National Science Foundation (CREST Program) U.S. Army Engineer Research and Development Center Army High Performance Computing Research Center Office of Vice President for Research and Strategic Initiatives, JSU National Institutes of Health (RCMI Program) Parallel Quantum Solutions Conference on Current Trends in Computational Chemistry 2004 November 12-13, 2004 Jackson, Miss. 5 Schedule of Events Conference on Current Trends in Computational Chemistry 2004 FFrriiddaayy,, NNoovveemmbbeerr 1122 7:30 – 9:00 Continental Breakfast 8:00 – 12:00 Registration 9:00 – 9:30 Opening Ceremony Mary Ware Interim Assistant Commissioner Institutions of Higher Learning Ronald Mason Jackson State University, President Deborah Dent U.S. Army Engineer Research and Development Center, Deputy Director 9:30 – 10:30 1st Session (S1) Pulay lecture 10:30 – 10:40 Group photo 10:40 – 11:10 Coffee Break 11:10 – 12:40 2nd Session (S2) 2 Talks 12:40 – 2:00 Lunch 2:00 – 4:15 3rd Session (S3) 3 Talks 4:15 – 4:30 Coffee Break 4:30 – 6:30 First Poster Session (P1) 7:00 – 10:00 Dinner After-dinner Noble Lecture Series Speaker: Dr. William Lester, Jr. University of California, Berkeley SSaattuurrddaayy,, NNoovveemmbbeerr 1133 8:00 – 9:00 Continental Breakfast 8:30 – 11:00 Registration 9:00 – 10:30 4th Session (S4) 2 Talks 10:30 – 11:00 Coffee Break 11:00 – 1:00 Second Poster Session (P2) 1:00 – 2:00 Lunch 2:00 – 3:30 5th Session (S5) 2 Talks 3:30 – 4:00 Coffee Break 4:00 – 6:15 6th Session (S6) 3 Talks 6:15 – 8:00 Third Poster Session (P3) 8:00 – 8:30 Cocktails 8:30 – 11:00 Banquet Speaker: Dr. Joseph Bordogna Best Student Poster Award National Science Foundation Presentation 7 Invited Presentations Conference on Current Trends in Computational Chemistry 2004 Session Chairman: Svein Saebo Pulay Lecture Mississippi State University Peter Pulay Density Functional and Configuration-based Methods for Large University of Arkansas Systems: The Fourier Transform Coulomb Method and Full- accuracy Local MP2 nd Session Chairman: William Adams 2 Session Rutgers University Mattanjah S. de Vries Gas Phase Spectroscopy of Biomolecular Building Blocks: University of California at Santa Interplay between Theory and Experiment Barbara Alejandro Toro-Labbé Toward the Characterization of Mechanisms of Chemical Pontificia Universidad Católica de Reactions: The Role of the Reaction Force Profiles Chile rd Session Chairman: Szczepan Roszak 3 Session Wroclaw University of Technology Samuel B. Trickey Prediction of Materials Properties via Gaussian Orbital DFT University of Florida Methods Lars G. M. Pettersson Water in the Bulk and at Interfaces Stockholm University Richard Jaffe Applications of Quantum Chemistry to the Study of Carbon NASA Ames Research Center Nanotubes th Session Chairman: Andrzej Wierzbicki 4 Session University of South Alabama Richard Lavery Nucleic Acid Recognition Institut de Biologie Physico- Chimique Gregory A. Voth Proton Solvation and Transport in Aqueous and Biomolecular University of Utah Environments th Session Chairman: James L. Meeks 5 Session West Kentucky Commun. & Technical College Hiroshi Nakatsuji Solving the Schrödinger Equation: Analytical Wave Functions of Kyoto University Atoms and Molecules Grzegorz Chalasinski Pre-Reactive Complexes of Open-Shell Atom + Molecule University of Warsaw Interactions: An ab Initio Study th Session Chairman: Marek W. Urban 6 Session University of Southern Mississippi Tim Clark Towards a Next-Generation Semiempirical MO-Technique Friedrich-Alexander-Universität Erlangen-Nürnberg Paul L. A. Popelier Towards a Force Field via Quantum Chemical Topology University of Manchester Ursula Röthlisberger Some Challenges in First-Principles Based Simulations of Swiss Federal Institute of Biological Systems Technology of Lausanne Contents for Abstracts Conference on Current Trends in Computational Chemistry 2004 11 Session† Presentation Page P1 Theoretical Study of the Interaction of Urate with Li+, Na+, K+, Cu+ and Mg2+ 19 Metal Cations Reeshemah N. Allen, M.K. Shukla, and Jerzy Leszczynski P1 Density Functional Study of the Structural Properties of Ascorbic Acid (Vitamin C) 20 R.N. Allen, M.K. Shukla, Demarcio Reed and Jerzy Leszczynski P1 Experimental and Ab Initio Study of Mechanochemical Reactions of Chromium, 21 Molybdenum and Tungsten Carbonyls with 3,6-di-tert-butyl-o-quinone Sabrina Arrington-Peet and Rakhim Rakhimov P1 A Parallel Implementation of Hartree-Fock and Density Functional Theory 22 Analytical Second Derivatives Jon Baker, Krzysztof Wolinski, Massimo Malagoli and Peter Pulay P1 Film Formation from a Multi-component System with Evaporating Aqueous 23 Solution: A Monte Carlo Simulation Sam Bateman P1 Modified Genetic Algorithms for Medium-size Silicon Clusters 24 Victor E. Bazterra, Ofelia Oña, María C. Caputo, Marta B. Ferraro, Patricio Fuentealba and Julio C. Facelli P1 The Accurate Calculation of Ro-Vibrational Eigenenergies of Hydrogen Cyanide 26 Joseph A. Bentley and Jennifer L. Curry P1 Activation Barriers and Rate Constants for Hydration of Platinum and Palladium 27 Square Complexes: An ab Initio and DFT Calculations with Inclusion of PCM – COSMO Model Jaroslav Burda, Michal Zeizinger, and Jerzy Leszczynski P1 Structure and 1H NMR Chemical Shifts of к-Hefutoxin a Novel Toxin from the 28 Scorpion Heterometrus fulvipes with Unique Structure and Function. Experimental and Computational Approaches Anthony Chuma, Vaithiyalingam Sivaraja, Chin Yu, and Peter Pulay S6 Towards a Next-Generation Semiempirical MO-Technique 29 Tim Clark P1 Effects of the First Hydration Shell on the Ionization Potentials of the Pyrimidine 30 Bases David M. Close P1 Conventional Strain Energy in Small Heterocycles of Carbon and Silicon 31 Crystal B. Coghlan and David H. Magers P1 Towards Accurate Ionization Energy Thresholds for the DNA and the RNA 34 Nucleosides: A First Principles Study in Gas and in Aqueous Phase Carlos E. Crespo-Hernández, Rafael Arce, Leonid Gorb, and Jerzy Leszczynski P1 Point Defects in Silicon Oxynitride: A Study of Magnetic and Optical Properties 35 Lonnie D. Crosby and Henry A. Kurtz P2 Molecular Dynamics Simulation Studies of the Effect Phosphocitrate on Crystal- 36 Induced Membranolysis Pranav Dalal, Kimberely Zannotti, Andrzej Wierzbicki, Jeffry D. Madura, and Herman S. Cheung 12 Conference on Current Trends in Computational Chemistry 2004 Contents for Abstracts P1 Second-order Nonlinear Optical Time Dependent Hartree–Fock Computations for 37 Functionalized Thiophenes. Acceptor Group and Conjugation Lenght Effect Y. Daoudi, P.J. Bonifassi P1 Quantum Chemical Investigation of a Dinuclear Iridium Porphyrin and its π-cation 40 Biradical Yuanjian Deng and Ming-Ju Huang P1 A Density Functional Theory Study on the Diels-Alder Reactions of Phospholes 42 with Butadiene T. C. Dinadayalane, G. Narahari Sastry and Jerzy Leszczynski P1 A Theoretical Study on the Interactions of CnH4 and CnH2 (n=8, 6, 4 and 2) with a 44 Single Walled Carbon Nanotube C60H20 T. C. Dinadayalane, Leonid Gorb, Helena Dodziuk and Jerzy Leszczynski P1 Computational Approach to Controlling the Conformation of Antimicrobial 46 Oligomers Robert J. Doerksen P1 Molecular Structure of Queuosine: A DFT Study 47 Galina I. Dovbeshko, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski, Roman I. Zubatyuk and Dmitriy V. Kosenkov P1 Effects of Solvent on HIV Protease Folding 49 Claudia D. Eybl, Jesse Edwards P1 Computational Studies of Agonist Selectivity at the S1P4 Receptor 50 James Fells, Abby L. Parrill P1 A Theoretical Model of Proton Pumping in the Bacteriorhodopsin Photocycle 51 Antonio M. Ferreira and Donald E. Bashford P1 Deformation Specific Frequency Scaling Factors for Polycyclic Aromatic 52 Hydrocarbons Alan Ford and Peter Pulay P1 DFT Study on the Reaction Mechanism of the 1,3-Dipolar Cyloaddition between 53 Ethene and Nitrile Oxide Jason Ford-Green, Ayourinde Hassan, Yinghong Sheng P1 Relative Energies of Conformations, Sulfonium Ylide, and Transition States in the 54 Sila-Pummerer Rearrangement of Axial 3,3-Dimethyl-3-Silathiacyclohexane 1- Oxide Fillmore Freeman, Svetlana V. Kirpichenko and Bagrat A. Shainyan P1 Ab Initio Molecular Dynamics Study on Structural Nonrigidity of Nucleic Acid 55 Bases Al’ona Furmanchuk, Olexandr Isayev, Oleg Sukhanov, Oleg Shishkin, Leonid Gorb, and Jerzy Leszczynski P1 Electronic Properties the 3d-block Transition Metals Using Hartree-Fock, Post 57 Hartree-Fock, Density Functional Theory and Quantum Monte Carlo Methods Ainsley Gibson, Gordon Taylor and John Harkless P1 Conformational Study of Thioformic Anhydride by Computational Methods 58 Gurvinder Gill and Eric A. Noe P1 Conformational Study of Cyclic Dienes and Cycloalkynes by Computational 59 Methods Gurvinder Gill, Jose Luis Moncada, Diwakar Pawar and Eric A. Noe Contents for Abstracts Conference on Current Trends in Computational Chemistry 2004 13
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