From ragno@serifos.caspur.it Wed Dec 18 03:10:23 1996 Received: from mail.caspur.it for ragno@serifos.caspur.it by www.ccl.net (8.8.3/950822.1) id CAA21903; Wed, 18 Dec 1996 02:54:11 -0500 (EST) Received: from serifos.caspur.it (serifos.caspur.it [193.204.5.7]) by mail.caspur.it (8.8.2/8.7.3) with ESMTP id IAA27306 for ; Wed, 18 Dec 1996 08:53:57 +0100 Received: from localhost (ragno@localhost) by serifos.caspur.it (8.8.2/8.8.2) with SMTP id IAA13828 for ; Wed, 18 Dec 1996 08:54:32 +0100 (MET) Date: Wed, 18 Dec 1996 08:54:32 +0100 (MET) From: Gianluca Sbardella To: chemistry@www.ccl.net Subject: NMR prediction Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, I'm looking for a good program (freeware) for the prediction of NMR spectra of given structures.Can anybody help me? Any reference (ftp sites or eveything else..) would be appreciated. Thank you a lot in advance, Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: ragno@kea.caspur.it * * Dip. Studi Farmaceutici ragno@serifos.caspur.it * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * !!The electronic address is going to be changed into!! * * * * -->r.ragno@caspur.it<-- * * * *************************************************************** From ccl@www.ccl.net Wed Dec 18 10:10:27 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA24174; Wed, 18 Dec 1996 09:37:53 -0500 (EST) Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by bedrock.ccl.net (8.8.3/950822.1) id JAA12828; Wed, 18 Dec 1996 09:37:50 -0500 (EST) Date: Wed, 18 Dec 96 9:34:48 EST From: George R Famini To: chemistry@ccl.net Subject: Final Agenda for COMP Symposia at S.F. ACS Meeting Organization: International Programs Office Priority: Normal Message-ID: <9612180934.aa24323@cbdcom.apgea.army.mil> CCLers interested in the San Francisco ACS meeting: Enclosed is (hopefully) the final agenda for the Division of Computers in Chemistry at the San Francisco ACS meeting in April. This may change marginially when the Meetings and Exposition committee sees it, but there should not be major changes. George Famini COMP Program Chair Division of Computers In Chemistry G. R. Famini, Program ChairpersonC. H. Reynolds, Chairperson OTHER SYMPOSIA OF INTEREST: Frontiers of Electronic Structure Theory: Dedicated to the memory of Jan Almoff PHYS SOCIAL EVENTS: Social Hour Tues 1900-2200 Reception Indus Appls Sun 1800-2100 bSUNDAY MORNINGa Section A bComputational Chemistry on Clusters, MPPs and Other Non-Traditional Computersa T. G. Mattson, cOrganizer, PresidingA T. L. Windus, cOrganizerA b9:00--1. aParallel AB Initio Quantum Chemistry on Pentium-Pro Networks. bE. T. Seidla, C. L. Janssen, M. E. Colvin b9:30--2. aLarge Scale LDA Electronic Structure Calculations on Parallel Computers. bM. P. Searsa b10:00--3. aThe Continuous Fast Multipole Methods: Large Scale Density Functional Calculations on Parallel Computing Platforms. bB. G. Johnsona b10:30--4. aThe RI-MP2 Method: An Approach for Large-Scale Calculations on Parallel Computers. bD. E. Bernholdta b11:00--5. aA Distributed, High-Performance Computational Thermochemistry Package. bE. P. Bierwagena, P. Saxe, F. U. Axe, A. Scheiner b11:30--6. aClustered-Parallel Electronic Structure Computing. bL. Loua Section B bPharmacophore Identificationa Y. C. Martin, cOrganizer, PresidingA b8:30--aIntroductory Remarks b8:35--7. aThe Discovery of Zolmitriptan, An Effective Treatment for Migraine through the Analysis of 5HT Receptors Using Pharmacophore Mapping. bR. C. Glena, P. Willett, G. Jones b9:00--8. aSAR of Agents Which Lock Together The Topoisomerase-DNA Cleavage Complex. bS. Beara, W. Remers b9:25--9. aPharmacophore Mapping of the Serotonin Reuptake Site. bK. Gundertoftea, B. Bjornholm b9:50--10. aDerivation of a 3D Pharmacophore Model of Substance P Antagonists at the Neurokinin-1 Receptor. bD. D. Beusena, Y. Takeuchi, E. F. B. Shands, G. R. Marshall b10:15--11. aModeling Somatostatin Receptor-Ligand Complexes. bX. Jianga, M. Goodman b10:40--12. aPharmacophoric Mapping of the CB1 Cannabinoid Receptor. bW. J. Welsha, T. Weida, E. R. Collantes, J-Y. Shim, B. Berglund, A. Howlett b11:05--13. aCan AB Initio Calculations of the Ligand Binding Sites Contribute to Pharmacophore Evaluation? bG. Folkersa, F. Alber, W. Andreoni, P. Carloni, O. Kuonen, L. Scapozza b11:30--14. aAMPA Pharmacophore Modeling: A Comparison of Approaches. bD. F. Ortwinea Section C bComputational Chemistry in Graduate and Undergraduate Educationa A. Rossi, cOrganizer, PresidingA b8:30--15. aFostering Student Understanding in Computational Chemistry. bJ. B. Foresmana b9:00--16. aMolecular Modeling Curriculum at UNC-Chapel Hill. bA. Tropshaa b9:30--17. aIntegration of Computational Chemistry, Molecular and Visualization in the Undergraduate Curriculum. bL. W. Finea, J. B. Ealy, V. Eyrich, A. R. Rossi b10:00--18. aIntroducing Molecular Modeling into the Undergraduate Chemistry Curriculum. bW. J. Hehrea, J. E. Nelson b10:30--19. aA Networked Teaching Environment. bH. P. Luthia b11:00--20. aIs It Possible to Peer Inside the Black Box? bR. L. DeKocka, T. M. Gray b11:30--21. aComputational and Theoretical Chemistry in the Chemical Engineering Undergraduate Curriculum. bR. Q. Toppera Section D bIndustrial Applications of Computational Chemistrya bMaterials Propertiesa R. B. Ross, cOrganizerA A. Chaka, cOrganizer, PresidingA b9:00--22. aComputational Materials Science Applications at the Hughes Research Laboratories. bM. F. Gyurea, R. N. Schwartz b9:30--23. aGlass Densification Under 193nm Laser Exposure: Experiment and Theory. bD. C. Allana, C. Smith, N. F. Borelli, T. P. Seward b10:00--24. aIndustrial Applications of Polymorph Prediction. bF. J. Leusena b10:30--25. aLocal Density Functional Theory Study of Paramagnetic Ions Doped Balif3 for Information Storage Applications. bF. Tsobnanga, I. Lado, A. Le Mhaut, J. C. Fayet b11:00--26. aIndustrial Applications of Computational Materials Science: Current Status and Future Directions. bS. J. Mumbya b11:30--27. aA Framework for Approaching Industrial Problems by Molecular Simulation. bJ. M. Newsama bSUNDAY AFTERNOONa Section A bComputational Chemistry on Clusters, MPPs and Other Non-Traditional Computersa T. L. Windus, cPresidingA b2:00--28. aNew Developments and Applications in Parallel Electronic Structure Theory. bG. D. Fletchera, M. W. Schmidt, G. Fletcher, S. P. Webb, G. Chaban, T. L. Windus b2:30--29. aParallel MP2 Gradients. bG. D. Fletchera, M. S. Gordon, S. P. Webb b3:00--30. aAB Initio Investigation of Hydrodesulferization. bJ. L. Tilsona, C. L. Marshall, J. R. Brenner, M. Palmer b3:30--31. aPerformance of Parallel Gaussian 94 on the Cray T3E. bC. P. Sosaa, J. Ochterski, J. Carpenter, M. J. Frisch b4:00--32. aPOET on DAISy: Experiences in Parallel Computing on Commodity Workstation Clusters. bJ. L. Duranta, C. Yam, M. Bui-Pham, P. Wycoff, R. Armstrong b4:30--33. aThe Computation of the Rotational and Vibrational Bound States of H-O-O Complex on Cray T3D. bX. T. Wua, E. F. Hayes Section B bPharmacophore Identificationa D. F. Ortwine, cPresidingA b2:00--34. aModeling of Beta Lactamases - The Pharmacophoric Pattern of Extended Spectrum Activity. bH-D. Holtjea, G. Paulin b2:25--35. aA Study of the Serotonin and Norepinephrine Uptake Pharmacophores Using Computational Chemistry and Molecular Modeling Methods. bR. A. Kirbya, A. Pollak b2:50--36. aSweetness Pharmacophore Elucidation. bC. Meyera b3:15--37. aQSAR Studies of Estrogen Receptor Binding Affinity. bW. Tonga, W. J. Welsh, R. Perkins, R. Strelitz, E. R. Collantes, D. M. Sheehan b3:40--38. aHIV-1 Integrase Pharmacophore Identification. bH. Honga, S. Wang, M. C. Nicklause, G. W. A. Milne b4:05--39. aOptimization of Pharmacophore Search Queries for Structure-Based Drug Design. bD. R. Henrya, M. A. Miller, O. F. Guner b4:30--40. aDoes A Common Pharmacophore Really Exist? A Lesson Learned From the Studies of Protein Kinase C System. bS. Wanga, P. M. Blumberg, G. W. A. Milne, A. P. Kozikowski Section C bGraduate and Undergraduate Educationa R. Q. Topper, cPresidingA b1:30--41. aComputational Chemistry for Large Classes - A Simple WWW-Based Laboratory Which Overcomes Cost Barriers. bJ. Gervaya, D. Byrum, S. Jones-Willy, B. Wolpa b2:00--42. aA Comparative, Teaching Oriented, Study of Three User-Friendly Molecular Modelling Packages. bA. Hacqueta b2:30--43. aMolecular Modeling in Organic Chemistry Courses. bA. J. Shustermana b3:00--44. aElectron Density Models for Teaching Molecular Structure. bG. P. Shustermana b3:30--45. aElectrostatic Potentials as Teaching Tools in Undergraduate Organic Chemistry. bJ. J. Urbana b4:00--46. aPredicting Product Distribution in Intramolecular Iodolactonization Reaction of 3,5-Dimethyl-1,6-Heptadien-4-OL-Carbonate. bJ. G. Macmillana, B. Burkes, T. Lowe b4:30--47. aIncorporating Computational Chemistry Through-out the Chemistry Curriculum. bM. Zimmera Section D bIndustrial Applications of Computational Chemistrya bPolymersa R. B. Ross, cPresidingA b1:30--48. aMolecular Modeling of Polymers. bS. H. Jacobsona b2:00--49. aApplications of Molecular Dynamics to the Study of Thermal Degradation in Polymers. bM. R. Nydena b2:30--50. aPrediction of Stress-Strain Curves of Semi-Crystalline Polymers with Rubbery Amorphous Phase. bJ. Biceranoa, J. Seitz, K. Pant b3:00--51. aPhysical Properties of Pen by Amorphous Cell Simulation. bJ. M. O'Reillya, D. R. Perchak b3:30--52. aACYL and ALKYL Attack in the Imidization Reaction of Poly(Methyl Methacrylate) (PMMA): A Computa-tional Study. bS. Fitzwatera b4:00--53. aRational Design of Next Generation Polycarbonates. bD. A. Smitha, N. Teich, K. Miaskiewicz, P. Nagy, B. G. Sumpter, D. W. Noid b4:30--54. aDensity Functional Study of Initiators for Polymerization of E-Caprolactones. bP. W. C. Kunga, N. Tanpipat, J. Andzelm Section E bMolecular Modeling and Structure Determination of Nucleic Acidsa N. B. Leontis, cOrganizer, PresidingA J. Santa Lucia, cOrganizerA b1:30--55. aAB Initio Quantum Mechanical and UV Photoelectron Evaluation of Water-Counterion Influences on Nucleotide Valence Ionization Potentials: Environmental Effects on Mechanisms for DNA Damage by Ionizing Radiation and Electrophilic Alkylating Agents. bP. R. LeBretona b2:00--56. aMolecular Dynamics Simulations of Photodamanged DNA. bT. I. Spectora, P. A. Kollman b2:30--57. aComparison of Internal Dynamics and the High Resolution Structures Generated by Relaxation Matrix Refinement for a Psoralen Damanged DNA Oligomer. bH. P. Spielmanna b3:00--58. aSimulations of DNA Distortions by a CIS, SYN Cyclobutane Thymine Dimer. bJ. H. Millera, M. G. Cooney, K. Miaskiewicz, R. Osman b3:30--59. aComputational Simulations of DNA Oxidative/Radiation Damage. bK. Miaskiewicza, J. Miller, R. Osman b4:00--60. aStructures of Oligonucleotides Containing Nicks and Gaps. bC. Rolla, V. Faibis, Y. Boulard, G. V. Fazakerley bMONDAY MORNINGa Section A bComputers in Chemistry Award Symposium Honoring Harold Scheragaa W. C. Guida, cOrganizer, PresidingA b9:00--aWelcoming Remarks - C.H. Reynolds b9:05--aIntroductory Remarks b9:10--61. aElectrostatic Properties of Biological Macromolecules. bB. Honiga b9:55--62. aTopologi: A Method for Prediction of the Global Fold of Small Proteins. A. R. Ortiz, bJ. Skolnicka, W-P. Hu, A. Kolinski b10:40--63. aUnravelling Mechanisms of Protein Folding, Evolution and Design. bE. I. Shakhnovicha b11:25--64. aApplications of computers in biophysical chemistry. bH. A. Scheragaa Section B bIndustrial Applications of Computational Chemistrya bCatalysisa S. M. Auerbach, cPresidingA b9:00--65. aA Computational Study of the Nature of TI(IV) Active Sites in Mesoporous Titanosilicate Catalysts. bP. K. Sinclaira, G. Sankar, J. M. Thomas, T. Maschmeyer b9:30--66. aActivation of Carbon-Hydrogen Bonds at Transition Metal Surfaces. bS. Clemendota, C. Guerra, Z. Liu, J. Harris b10:00--67. aModeling of Homogeneous Catalysis by Density Functional Molecular Dynamics. bP. M. Margla, T. K. Woo, L. Deng, P. E. Blochl b10:30--68. aCombined Quantum Mechanical/Molecular Mechanics (QM/MM) Studies of Homogeneous Catalysis - Static and AB Initio Molecular Dynamics Investigations. bT. K. Wooa, P. M. Margl, L. Deng, T. Ziegler b11:00--69. aCatalysts and Sorbents: Industrial Modeling Applications and Opportunities. bC. M. Freemana, A. M. Gorman, C. M. Kolmel b11:30--70. aNew Reactors Based on Heat-Tense Catalytic Surfaces. bV. I. Anikeeva, N. A. Kuzin, A. V. Gudkov Section C bMolecular Modeling of Polymersa bBiological Systemsa I. Szleifer, cPresidingA b8:30--71. aComputer Simulations of Double Helical DNA. bW. K. Olsona b9:00--72. aUnderstanding Why Stiff Triple-Stranded Polysaccharides Form Cyclic Structures. bD. A. Branta, T. M. McIntire, L. W. Gascoigne b9:30--73. aTheory of Polyelectrolyte Solutions. bA. Yethiraja, C-Y. Shew b10:00--74. aNew Methods for Conformational Search of Biopolymers. bH. Meirovitcha, E. Meirovitch, C. Baysal, M. Vaxquez b10:30--75. aTheoretical Studies of Polymer Layers and Their Applications to Biocompatibility and Drug Delivery. bI. Szleifera b11:00--76. aTowards a Molecular Theory for the Long Time Dynamics of Polymers and Proteins in Solution. bK. F. Freeda, K. Kostov, X. Chang b11:30--77. aProteins: Diversities and Similarities. bR. Jernigana, I. Bahar, D. Flatow, G. Raghunathan, A. Kloczkowski bMONDAY AFTERNOONa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya J. M. Seminario, cOrganizerA W. Kohn, cPresidingA b1:30--78. aAn Overview of Density Functional Theory. bJ. M. Seminarioa b1:50--79. aDevelopments in High-Precision Computational Methods for Simple Atomic and Molecular Systems. bF. C. Sandersa b2:15--80. aNew Relationships in Exact Density-Functional Theory. bM. Levya b2:40--81. aDensity Functionals Generated by Local-Scaling Transformations. bE. V. Ludenaa, R. Lopez-Boada, R. Pino, V. Karasiev b3:05--82. aOn the Representability Problem in Variational Quantum Theory. bP-O. Lowdina b3:30--83. aExcited States and Time-Dependent Phenomena In Density-Functional Theory. bE. K. U. Grossa b3:55--84. aQuantum-Mechanical Interpretation of Density-Functional Theory. bV. Sahnia b4:20--85. aAdvances in Fundamental Density Functional Theory. bR. G. Parra b4:45--86. aKinetic Energy Density Functional Models. bJ. K. Percusa b5:10--87. aInteraction Between A Molecule Fragments. bA. N. Isaeva b5:20--88. aOzone to Oxygen: First Principles Dynamics of Reactive Molecular Collisions. bR. W. Warrena, B. I. Dunlap Section B bPharmacophore Identificationa D. D. Beusen, cPresidingA b2:00--89. aConformationally Flexible Pharmacophore Matching. bJ. M. Blaneya b2:25--90. aCritical Look at Approaches for Pharmacophore Model Generation. bO. F. Gunera, S. D. Kahn, P. Sprague, H. Li b2:50--91. aAn Electron-Conformational Methods of Pharmacophore Identification and Its Applications. bI. B. Bersukera b3:15--92. aA Molecular Field-Based Similarity Approach to Pharmacophore Identification. bG. M. Maggioraa, J. Mestres, D. C. Rohrer b3:40--93. aToxiphore Mapping With Casetox. bG. Klopmana, H. S. Rosenkranz b4:05--94. aNovel, Plastic Pharmacophore Models by Laser Stereolithography. bC. A. Venanzia, W. J. Skawinski, A. D. Ofsievich b4:30--95. aRapid: Randomized Pharmacophore Identifications for Drug Design. bP. W. Finna, L. E. Kavraki, J. C. Latombe, R. Motwani, C. Shelton, S. Venkatasubramanian Section C bMolecular Modeling of Polymersa bPolymers in Solventsa A. Yethiraj, cPresidingA b1:30--96. aDo the Dynamics of a Globular Protein Resemble a Gel? bJ. Skolnicka b2:00--97. aMolecular Dynamics Simulations of Polyoxides and Polyethylene in Solution. bM. Fusona, M. Ediger b2:30--98. aPoly(oxyethylene) - Cation Interactions in Aqueous Solution. bK. Tasakia b3:00--99. aSolvents in Polymers - Polymers in Solvent? bF. Muller-Plathea b3:30-- 100. aMolecular Modeling of Polymer Coagulation. bY. Termoniaa b4:00-- 101. aMolecular Simulation of the Phase Behavior of Polymer Networks and Gels. bF. Escobedoa, J. de Pablo b4:30-- 102. aSimulation of the Formation, Properties and Swelling of Polymer Networks. bC. Halla, S. Khan b5:00-- 103. aComparison of Chain Conformations in Melts, Phantom Chains, and Theta Solvents from Atomistic Molecular Dynamics Simulations. bD. Yoona, J. Han, R. L. Jaffe Section D bIndustrial Applications of Computational Chemistrya bAutomotive Coatings and Petroleuma J. T. Golab, cPresidingA b1:30-- 104. aUniversal Behavior in Adhesion. bJ. R. Smitha b2:00-- 105. aTheoretical Results on the Mechanism of Catalytic No Decomposition Over CU Zeolites. bW. F. Schneidera, K. C. Hass, R. Ramprasad, J. B. Adams b2:30-- 106. aComputational Studies of the Photochemistry of Benzotriazole UV Stabilizers. bK. C. Hassa, W. F. Schneider, C. M. Estevez, R. D. Bach b3:00-- 107. aTheoretical Study of the Reaction of the Chlorine Atom with Hydrocarbons. bA. M. Chakaa b3:30-- 108. aComputational Chemistry Applications in an Individual Coatings Research Laboratory. bR. B. Rossa b4:00-- 109. aA joint QSAR Project Between LZ and Purdue University Employing Neural Networks and First Principles Modeling. bD. T. Dalya, A. M. Chaka, V. Venkatasubramanian, A. Sundarum, J. Carruthers b4:30-- 110. aThermodynamical Study of Factors Influencing Polysulfides C-S and S-S Bonds Heterolytic Scissions. bJ. Joffrea, C. Moreau, J. C. Duchet, J. Leglise Section E bComputational Chemistry on Clusters, MPPs and Other Non-Traditional Computersa T. G. Mattson, cPresidingA b1:30-- 111. aWeighted-Ensemble Simulated Annealing. bG. A. Hubera, L. S. Li, J. A. McCammon b2:00-- 112. aA Parallel Implementation of AMBER on Workstation Clusters. bE. Swansona, T. P. Lybrand b2:30-- 113. aFine and Coarse Grain Parallel AMBER and Particle-Mesh Ewald on MPP's. bM. F. Crowleya, T. Darden, T. E. Cheatham b3:00-- 114. aA Massively Parallel Algorithm for the Solution of Constrained Equations of Motion with Applications to Large-Scale, Long-Time Molecular Dynamics Simulations. bA. Fijanya, T. R. Coley, T. Cagin, W. A. Goddard b3:30-- 115. aSimulation of Small Molecule Diffusion in Glassy Polypropylene: Size Effects as Probed by a Force-Decomposition Parallel Algorithm. bT. R. Cuthberta, N. J. Wagner, M. E. Paulaitis b4:00-- 116. aHeuristic Synthesis Search in a Distributed Environment. bD. Krebsbacha, H. Gelernter, S. M. Sieburth b4:30-- 117. aObject-Oriented Plasma PIC Simulations in Fortran 90 and C++ on MPP's. V. K. Decyk, bC. D. Nortona, B. K. Szymanski bMONDAY EVENINGa bSci-Mixa G. R. Famini, cOrganizer, PresidingA b8:00--11:00a b 179.--aSee subsequent listing. b 180.--aSee subsequent listing. b 187.--aSee subsequent listing. b 191.--aSee subsequent listing. b 192.--aSee subsequent listing. b 193.--aSee subsequent listing. b 195.--aSee subsequent listing. b 181.--aSee subsequent listing. b 184.--aSee subsequent listing. b 187.--aSee subsequent listing. b 190.--aSee subsequent listing. b 196.--aSee subsequent listing. b 197.--aSee subsequent listing. b 213.--aSee subsequent listing. b 212.--aSee subsequent listing. b 214.--aSee subsequent listing. b 247.--aSee subsequent listing. b 248.--aSee subsequent listing. b 252.--aSee subsequent listing. b 249.--aSee subsequent listing. bTUESDAY MORNINGa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya M. Levy, cPresidingA b8:30-- 118. aWhy Gradient Corrections Predict Energy Barriers and the Local Density Approximation Does Not. bJ. P. Perdewa, M. Ernzerhof, A. Zupan, K. Burke b8:55-- 119. aThe "Missing" Link Between Atoms, Molecules, and Solids: Locality of the On-Top Pair Density. bK. Burkea, J. P. Perdew, M. Ernzerhof b9:20-- 120. aBimetallic Clusters of Interest for Liquid Alloys. J. A. Alonso, L. M. Molina, M. J. Lopez, A. Rubio b9:45-- 121. aDensity Functional Theory Studies of the Reactivity of Methanol at Alumino-Silicate Bronsted Acid Sites: The Role of Surface Methyl Oxonium Ions. C. R. A. Catlow, bP. E. Sinclaira b10:10-- 122. aProspects for Improved Density Functionals. bC. J. Umrigara b10:35-- 123. aDecomposing the Electron-Electron Intereaction for Modified Kohn-Sham Calculations. bA. Savina b11:00-- 124. aDFT Studies of Kinematic Spin Alignment in High-Spin Oxygen Complexes and Oxygen-Sodium Species. bJ. K. Labanowskia, D. J. Heisterberg, A. A. Ovchinnikov b11:25-- 125. aQuantum Monte Carlo Studies of Exchange and Correlation in Solids. bW. M. Foulkesa, M. Nekovee, R. Q. Hood, M-Y. Chou, R. J. Needs, G. Rajagopal, A. J. Williamson b11:50-- 126. aConstruction of the Adiabatic Connection. bM. Ernzerhofa, J. P. Perdew, K. Burke b12:00-- 127. aAn Approach to the Limit of Infinitely Strong Interaction in Spherical Two-Electron Systems. bM. Seidla, M. Levy b12:10-- 128. aOn the Design of Interaction Potentials for Metallic Surfaces Set Under an Applied Voltage in Electrochemistry, Using Constant-u Calculations in DFT. bC. Bureaua, S. Kranias b12:20-- 129. aThe DFT-GIAO Program - New Developments. bG. Schreckenbacha, T. Ziegler Section B bMolecular Modeling and Structure Determination of Nucleic Acidsa N. B. Leontis, cPresidingA b8:30-- 130. aWhat Controls Partitioning of the Nucleic Acid Bases Between Chloroform and Water? bC. J. Cramera, D. J. Giesen, C. C. Chambers, D. G. Truhlar b9:00-- 131. aStructures of DNA Oligonucleotides Containing Sequences of Adenines in Phase With the Helical Repeat. bD. L. Beveridgea, M. A. Young b9:30-- 132. aMolecular Dynamic Simulations of Nucleic Acids in Solution -- Effect of the Environment on Nucleic Acid Structure. bT. E. Cheathama, P. A. Kollman b10:00-- 133. aThe Nucleic Acid Database: Tools for the Evaluation of Nucleic Acid Structures. bH. M. Bermana, L. Clowney, B. Schneider, G. Parkinson, J. Westbrook b10:30-- 134. aRelationship of Empirical Force Field Parameters to the Equilibrium Between the A and B Forms of DNA in MD Simulations. bA. D. MacKerella, N. Foloppe b11:00-- 135. aEnvironmentally Dependent Molecular Dynamic Simulations of DNA Using the BMS Nucleic Acid Force Field. bD. R. Langleya b11:30-- 136. aParameterization and Simulation of the Physical Properties of Modified Nucleic Acid Structures. bD. M. Fergusona, K. Lind, V. Mohan, D. Brooks, R. Griffey Section C bMolecular Modeling of Polymersa bCopolymers, Blends, Brushesa K. F. Freed, cPresidingA b8:30-- 137. aSolubilization of Small Molecules by Triblock Copolymer Micelles in Selective Solvents. bL. Xinga, W. Mattice b9:00-- 138. aExcitation Energy Migration in Cores of Polymeric Micelles. Monte Carol Study. bD. Vidunaa, Z. Limpouchova, K. Prochazka b9:30-- 139. aStability of Ordered Phases in Diblock Copolymer Melts. bJ. Noolandia, A. Shi, M. Laradji, R. Desai b10:00-- 140. aEffects of Monomer Size Disparity in Model Polymer Blends. bJ. McCoya, P. Tilman, D. Rottach, C. Stevenson, S. Plimpton, J. Curro b10:30-- 141. aControlling Adsorption of Polymers at Polymer Modified Surfaces. bT. C. Clancya, S. E. Webber b11:00-- 142. aPolymer Brushes in Polymeric Matrices. bG. Gresta b11:30-- 143. aPrediction of Physical and Chemical Properties of Polymers Using QSPR Methods. A Comparison of Three Most Widely Used Methods. bJ. Wua Section D bIndustrial Applications of Computational Chemistrya bMolecular Propertiesa W. F. Schneider, cPresidingA b9:00-- 144. aHigh-Performance Electronic Structure Methods -- Practicable Techniques. bG. Fitzgeralda b9:45-- 145. aAccurate Thermochemistry: The Parametrized Multi-Reference Perturbation PMPx Approach. bM. Dupuisa, K. Hirao, M. Yamanishi b10:15-- 146. aTheoretical Insight Into the Scaling of Third-Order Nonlinear Optical Properties for Polyenes and Cyanines. bB. M. Piercea b10:45-- 147. aBinding Energy Calculations of HIV-2 Protease Inhibitors. bP. H. Leea, G. M. Maggiora, W. J. Howe, K. W. Watenpaugh, P. K. Tomich, B. Honig b11:15-- 148. aExperimental and Theoretical Studies of LED Compatible Fluorogenic K+ Sensing Molecules. bS-H. Choua, J. G. Bentsen, E. M. Cross, C. C. Nagel, J. E. Trend bTUESDAY AFTERNOONa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya P-O. Lowdin, cPresidingA b1:30-- 149. aOn the Limitations of DFT in Application to Degenerate and Some Non-Degenerate Electronic States. bI. B. Bersukera b1:50-- 150. aImportance of the Asympototic Behavior of the Exchange-Corelation Potential in the Quality of the Kohn-Sham Orbitals. bH. Chermettea b2:15-- 151. aNonlocal Functionals Beyond the GGA: Comparison with Exact Exchange-only Results. bE. Engela b2:40-- 152. aThe Current in Desity Functional Theory. bR. A. Harrisa, F. Salsbury b3:05-- 153. aReference-State Density Functional Theory. bR. K. Nesbeta b3:30-- 154. aStrong But Manageable Nonlocality in Density Functional Theory: Local Mass Approximation. bG. E. Engela, W. E. Pickett b3:55-- 155. aAre Density Functionals Unknown? bL. J. Shama b4:20-- 156. aDensity Functional Theory Including Van Der Waals Energies. bW. Kohna b4:45-- 157. aA Combined Static and Dynamic DFT Approach to Chemical Reactivity. bP. M. Margla, T. Ziegler b5:10-- 158. aStudy of Hydrogen Abstraction Reactions by Hartree-Fock/Density Functional Methods. bS. Skokova, R. A. Wheeler Section B bMolecular Modeling and Structure Determination of Nucleic Acidsa J. Santa Lucia, cPresidingA b1:30-- 159. aDetermination of Structural Ensembles from NMR Data: Conformational Sampling and Probability Assessment. bN. B. Ulyanova, A. Mujeeb, A. Donati, P. Furrer, S. Farr-Jones, D. E. Konerding, U. Schmitz, T. L. James b2:00-- 160. aConformational Heterogeneity in Nucleic Acids. bA. N. Lanea, J. I. Gyi, T. Brown, G. L. Conn b2:30-- 161. aMolecular Modeling of Bent DNA Using Raman and NMR Data. bW. L. Peticolasa, T. Rush b3:00-- 162. aStructures of Peptide-Nucleic Acids (PNA) Bound to RNA, DNA, and PNA. bS. C. Browna, S. A. Thomson, J. A. Josey, C. F. Hassman, J. A. Veal, D. G. Davis b3:30-- 163. aStructure and Dynamics of RNA Hairpin Loops. bK. B. Halla, D. J. Williams, C. Tang b4:00-- 164. a3D NOE-NOE Hybrid-Hybrid Matrix Refinement of a DNA Three-Way Junction. bD. G. Gorensteina, V. Thiviyanathan, N. Illangasekera, D. Donne, N. B. Leontis b4:30-- 165. aMolecular Dynamics Simulation Study on the Interaction of Alkali Cations with Quadruplex G-DNA. bW. Eimera, J. Tohl Section C bMolecular Modeling of Polymersa bFibers, Liquid Crystals, Crystalsa U. Suter, cPresidingA b1:30-- 166. aMolecular Simulation of Shear Failure in Polymer Fibers. bD. Lacksa b2:00-- 167. aAttempts to Simulate the Diffusion of Dyes in Polymer Fibers. bA. Tonellia b2:30-- 168. aSimulation of Rodlike Molecules Represented by Anisotropic Lennard Jones Potentials. bG. Tanakaa b3:00-- 169. aA Molecular Dynamics Simulation of a Buil Liquid Crystalline Polymer. bR. Bharadwaja, R. Boyd b3:30-- 170. aMolecular Modeling of Interfacial Interactions in Polymer Dispersed Liquid Crystals. bS. S. Patnaika, R. Pachter b4:00-- 171. aModeling the alpha-Relaxation in Poly (vinylidine flouride). bJ. D. Carbecka, S. M. Mowry, G. C. Rutledge b4:30-- 172. aMolecular Dynamics Simulation of Polymer Ordering: Chain Folded Crystallization and Crystal Thickening. bT. Yamamotoa Section D bIndustrial Applications of Computational Chemistrya bProcess Simulationa A. M. Chaka, cPresidingA b2:00-- 173. aIndustrial Applications of Modelling. bN. Quirkea b2:30-- 174. aMaking Better Technical Business Decisions with Chemistry Modeling. bJ. T. Golaba, M. R. Green b3:00-- 175. aCalculating Chemical Reaction Equilibria Using the Reaction Ensemble Method. bW. R. Smitha, I. Nezbeda, M. Strnad b3:30-- 176. aKinetic Parameters for Hydrocarbon Conversion Reactions. bJ. K. Perrya, W. A. Goddard, A. Patel, N. Reynolds, J. Shinn, R. Frazier b4:00-- 177. aKinetic Theory of Transport in Molecular Sieve Catalysts. bS. M. Auerbacha b4:30-- 178. aMathematical Modeling of Gas Phase Catalytic Copolymerization of Propylene with Ethylene in a System with Two Reactors. bV. I. Anikeeva bTUESDAY EVENINGa bPoster Session: General Poster Sessiona G. R. Famini, cOrganizer, PresidingA b7:00--10:00a b 179.--a Using Theoretical Descriptors in Quantitative Structure Activity Relationships: Drug-Melanin Binding. bL. Y. Wilsona, G. R. Famini, A. H. Lowrey, V. P. Loumbev, J. M. Tosk b 180.--a Theoretical Studies on the Reactivation of Cholinesterase III: The Transition Structure. bW. E. Whitea, W. P. Ashman b 181.--a Amino Acid Conformations in Non-Aqueous Media: An AB Initio Study. bT. J. Venanzia, C. A. Venanzi b 182.--a Predicting Product Distribution in Intramolecular I9odolactonization Reaction of 3,5-Dimethyl-1, 6-Heptadien-4-OL Carbonate. bJ. G. Macmillana, B. Burkes, T. Lowe b 183.--a Wavelet Application in Spectral Compression and Library Search in Analytical Chemistry. bK. M. Leunga, F. T. Chau, J. B. Gao b 184.--a Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. bB. E. Mitchella, P. C. Jurs b 185.--a Topological Resonance Energies without the Matching Polynomial. bJ. Salinasa, J. M. Salvador, A. Beltran, A. Hernandez b 186.--a Determination of Redox Potential and Possible Aromaticity in a Heptafulvalene Analogue and Related Ions using Ab Initio Calculations. bJ. S. Byuna, P. N. Noble b 187.--a Ligand-Receptor Modeling for 3D-QSAR Analysis of Glycogen Phosphorylase Inhibitors. bP. M. Venkatarangana, A. J. Hopfinger b 188.--a Molecular Shape Analysis for the Development of 3D-QSAR Models for an Analog Series of 3-Quinolylurea Derivatives. bP. M. Venkatarangana, A. J. Hopfinger, R. M. Willett, H. C. Patel b 189.--a An improved method for modeling enantioselective binding by cyclodextrin. bN. S. Teuschera, C. G. Parker, S. S. Zimmerman b 190.--a Theoretical determination of the solvation free energies of the nucleic acid bases in water and chloroform. bJ. E. Eksterowicza, J. L. Miller, P. A. Kollman b 191.--a A computational study of the fluoro substituent effects on fluoromethylphenoxides. bJ. J. Urbana, R. L. von Tersch b 192.--a Computational analyses of 4-aminopyridine and its analogues. bR. L. von Terscha, J. J. Urban b 193.--a Ask NPAC about chemistry -- an information resource for the chemistry community. bD. E. Bernholdta b 194.--a Relative binding with a "Tennis Ball". T. A. Fox, bC. M. Reyesa, P. A. Kollman b 195.--a Computational design of haptens for induction of catalytic antibodies for the destruction of cocaine. bE. C. Sherera, G. M. Turner, D. W. Landry, G. C. Shields b 196.--a Design of poly-beta-amino acids with well defined conformations. bL. A. Christiansona, D. H. Appella, S. Krauthaeuser, D. A. Klein, S. H. Gellman b 197.--a Calculating relative free energies with the chemical monte carlo method. bJ. Piteraa, P. A. Kollman b 198.--a The BNO-BIN system: a high level quantum mechanical investigation. bS. Sua b 199.--a A proton NMR shielding model for the face of a phenyl ring. bN. H. Martina, N. W. Allen, L. Vo b 200.--a A computational study of stong, anionic hydrogen bonds. bW. J. Stevensa, H. Gilson b 201.--a Density functional and molecular dynamics simulations of the one electron reduction of biologically important quinones. A. K. Grafton, S. E. Boesch, K. S. Raymond, K. E. Wise, R. A. Wheeler b 202.--a Calculation of inner-shpere electron transfer reorganization energies for p-benzoquinones. K. S. Raymond, S. Skokov, bR. A. Wheelera b 203.--a Oligomers of a New Inorganic Coordination Polymer [NI(C4S6)]x; A Quantum Mechanical Study. bS. Trohalakia, R. J. Zellmer, R. Pachter b 204.--a The simulation of supercooled DNA dynamics using an elastic continuum model. bT. P. Westcotta, J. A. McCammon b 205.--a Theoretical study of a nucleophilic addition reaction in the gas phase and in aqueous solution: peptide bond hydrolysis. bY-J. Zhenga, R. L. Ornstein b 206.--a Molecular Dynamics studies of peptides in membrane mimic environments. bT. Wymorea, X. Gao, T. Wong b 207.--a Three-dimensional models of g-protein coupled receptors. bR. M. Hennea, T. P. Lybrand b 208.--a Molecular modeling studies of TCR-MHC-Peptide complexes. bJ. E. Penzottia, G. T. Nepom, T. P. Lybrand b 209.--a Assessing the Performances of Log P Software. bJ. Devillersa, D. Domine b 210.--a A comparitive, teaching oriented study of three user friendly molecular modelling packages. bA. Hocqueta b 211.--a Examples of the use of the "GRID" software in a computational or physical chemistry curriculum. bA. Hocqueta b 212.--a Analysis of protein mutations. bM. A. Kapplera, W. T. Wipke b 213.--a Energetic component analysis and free enrgy simulations applied toward the understanding of protein ligand binding specificity in the HIV/FIV protease system. bB. N. Dominya, C. L. Brooks b 214.--a Mining the NCI anticancer drug screen database using genetic function approximation (GFA) and cluster analysis. bL. M. Shia, T. G. Myers, Y. Fan, J. N. Weinstein b 215.--a Application of a fast elastic/electrostatic energy minimization algorithm to the study of supercoiled DNA. bM. O. Fenleya, A. H. Boschitsch, W. K. Olson, T. Schlick, T. R. Quackenbush b 216.--a MP2 and DFT Calculations on Isomers and Complexes of CH3NO. bA. C. Samuelsa, J. O. Jensen, P. N. Krishnan, L. A. Burke b 217.--a The Importance of Secondary Orbital Interactions in the Stabilization of Isomeric Transition State Structures in the Cyclopropene Addition to Furan. bB. S. Jursica b 218.--a A Density Functional Theory Study of the Secondary Orbital Overlap in Endo Cycloaddition Reactions. An Example of a Diels-Alder Reaction Between Butadiene and Cyclopropene. bB. S. Jursica b 219.--a A Comparison of the Benzo[B]Furan and Benzo[C]Furan Reactivity in Diels-Alder Reactions Through an AM1 Computational Study. bB. S. Jursica b 220.--a A Density Functional Theory Evaluation of the Ionization Energies of Alkanes, Cycloalkanes and Their Unsaturated Analogs. bB. S. Jursica b 221.--a AB Initio and Density Functional Theory Studies of the Potential Energy Surface of the Linc Isomerization into LICN. bB. S. Jursica b 222.--a Exploring the Potential Energy Surface of the Hydrogen Abstraction Reaction From Hydrochloric Acid with Hydrogen and Methyl Radicals Using AB Initio and Density Functional Theory Methods. An Example of Polar Radical Hydrogen Abstraction Reaction. bB. S. Jursica b 223.--a An Accurate Evaluation of Activation Barriers for Hydrogen Abstraction Reactions with Becke's 88 Density Functional Theory and High-Level G1 and G2 AB Initio Methods. bB. S. Jursica b 224.--a Hybrid and Gradient-Corrected Density Functional Theory Computations of the Cubane Infrared and Raman Spectra. bB. S. Jursica b 225.--a Density Functional Theory Study of [1,5]-Hydrogen Shift in (Z)-1,3-Pentadiene. bB. S. Jursica b 226.--a Investigation of Azoxide and Olefins [3+2] Cycloaddition to 1,2,3-Oxadiazolidines by a Combination of Density Functional Theory and Semiempirical Methods. bB. S. Jursica b 227.--a Calculation of Ionization Energy of Alkyl Radicals by Hybrid Density Functional Theory Methods. bB. S. Jursica b 228.--a Computing Electron Affinities of Radicals with Density Functional Theory Methods. bB. S. Jursica b 229.--a Density Functional Theory Computation of the Heats of the Formation of Some Aromatic Compounds by Applying Isodesmic Approach. bB. S. Jursica b 230.--a Can CH Cations and Nobel Gases Form Stable Chemical Systems? The Density Functional Theory and AB Initio Studies of CHHE+ and CHHE2+ Stability. bB. S. Jursica b 231.--a The C-H and C-Halogen Bond Dissociation Energies of Chlorinated and Fluorinated Methane Computed by Hybrid B3LYP Density Functional Theory and CBS-Q AB Initio Computational Approach. bB. S. Jursica b 232.--a The Influence of Flexible Side Chains on the Statistics of Flexible Polymers. bJ. T. Wescotta, S. Hanna b 233.--a AB Initio Study of Dibenzo-P-Dioxin and Its Polychloronated Derivatives. bR. S. Christiea b 234.--a The Subspace Projected Approximate Matrix (SPAM) Modification of the Davidson Method. bR. L. Sheparda, J. L. Tilson b 235.--a Memory/Disk Resident SCF Calculations on Parallel Computers. bM. Minkoffa, J. L. Tilson, K. W. Dritz, P. Sutton, A. F. Wagner, R. L. Shepard b 236.--a Density functional and hartree-fock studies of alkynyl porphyrins and brominated tetraphenyl porphyrings. bZ. Wanga, P. N. Day, R. Pachter b 237.--a Density functional quantum chemistry fails for triplet indole. bS. E. Waldona, R. A. Wheeler b 238.--a Density functional computational study of the stereospecific rearrangement of radical cations derived from bicyclo-[2.1.0]pentanes. bC. Trindlea b 239.--a A theoretical study of the structures and energies of small silver clusters. bS. Srinivasa, J. Jellinek b 240.--a Reaction of singlet oxygen with organic sulfides. A density functional theory investigation. bM. McAllistera, C. Shangguan b 241.--a Structures and stabilities of substituted cumulenes using density functional methods. bM. McAllistera, A. Ganeshkumar b 242.--a Incorporating protein environment into density functional theory. bJ. Lia, M. R. Nelson, C. Y. Peng, D. Bashford, D. A. Case, L. Noodleman b 243.--a Substituent Effects on the conformations, electronic structures, and stabilities of Fe(n5-C5R5)2 and U(n7-C7R7)2 (R=H,F,Cl,Br,I,CH3). bJ. Lia, B. E. Burnsten b 244.--a Functional Expansion approach in density functional theory. bS. Liua, R. G. Parr b 245.--a Hybrid Quantum Mechanical and Molecular Mechanical Calculations Using Fujitsu Parallel Supercomputers. bA. P. Rendella, R. Edberg, P. Wielopolski b 246.--a Molecular Mechanics (MM3) Studies on the Conformations of some Allyl and Benzyl Compounds. b 247.--a The borinate radical: a mediator in "living" free radical polymerizations? bS. Fitzwatera b 248.--a Examples of applications of molecular modeling in analytical research. bP. H. Tomaa b 249.--a Recent Advances in Applying Computational Chemistry to Petroleum Industry. bY. Xiaoa, G. A. Gist b 250.--a A Computer system for estimating chemical-polymer compatibility based on combining polymer phase diagram estimates and a chemical-polymer interaction test data base. bW. J. Shuelya b 251.--a Local and Nonlocal Density Functional Calculations of the Molecular Structure of Isomeric Thiadiazole 1-Monoxides. bD. Glossmana b 252.--a Natural Variables in Density Functional Theory. bY. A. Wanga b 253.--a Quantitative Structure-Antitumor Activity Relationships of Camptothecin Analogs. bY. Fana, L. M. Shi, T. G. Myers, J. N. Weinstein b 254.--a Applications of Computers in Biophysical Chemistry. bH. A. Scheragaa b 255.--a Solution Structure of an RNA Duplex with a Bulged Adenosine. bN. B. Leontisa, V. Thiviyanathan, A. Guliaev, D. G. Gorenstein b 256.--a Computer Modelling Studies on G-Rich Triplex and Quadruplex DNA Structures. bM. Bansala, M. Ravi Kiran, D. Mohanty b 257.--a A 500 PS MD Simulations of the tRNA Asp Molecule Including an Explicit Solvent and Counterion Environment. bE. Westhofa, P. Auffinger, S. Louise-May b 258.--a NMR Studies and Molecular Modeling of Binding of Cationic Porphyrins to DNA. bA. Guliaeva, N. B. Leontis b 259.--a The Contribution of the Thymine Bases to the Stability of a Folded Dimeric DNA Quadruplex. bM. A. Kenirya, E. A. Owen, R. H. Shafer b 260.--a Effect of 2'-0-Methyl Modifications on Structure and Stability of Oligonucleotide Duplexes. bE. A. Lesnika, D. Spivak, S. M. Freier b 261.--a Modeling of Unusual DNA Formations and DNA Structural Transitions. bI. S. Hawortha, R. M. Romero, H. Y. Cheng, J. Shin, M. Yuki, M. Mitas b 262.--a Structure and Stability of DNA Containing Inverted Anomeric Centres and Polarity Reversals. bM. W. Germanna, J. H. van de Sande, B. W. Kalisch, B. Q. Quong, R. T. Pon, J. M. Varnum, J. M. Aramini b 263.--a Binding of an SPXX Peptide to an A-T Rich DNA Hairpin. bH. J. Vogela, N. Zhou b 264.--a Refinement of the Solution Structures of Damaged DNAS. bP. H. Boltona, H. C. Kung, R. D. Beger, S. A. Parker b 265.--a Nanosecond Molecular Dynamics Trajectories for a B-DNA Oligonucleotide Including Water and Counterions Based on the Amber 4.1 Force Field. bD. L. Beveridgea, M. A. Young, G. Ravishanker b 266.--a Determining the Accuracy and Reliability of Molecular Simulations of Nucleic Acid Systems Using the CFF Force Field. bC. S. Ewiga, M. Hassan b 267.--a Baselining the Particle Mesh Ewald Method within Amber 4.1 for Simulations of DNA Dodecamers and TATA-Box Sequence-Dependent Curvature. bR. L. Ornsteina, O. N. de Souza b 268.--a Identification of Essential Sequence Elements in the Conserved 790 Loop of 16S rRNA. J. Santa Lucia, bS. Varmaa, K. Lee, P. R. Cunningham b 269.--a Desnsity Functional Modeling of Enzymatic Activities, Peptide Bond Cleavage by Carboxypeptidase A and Metal-Substituted Enzymes. bY. G. Abashkina, S. K. Burt b 270.--a DNA Mismatch Thermodynamics and Structure. bJ. Santa Luciaa, H. T. Allawi, N. Peyret, P. A. Seneviratne bWEDNESDAY MORNINGa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya D. R. Salahub, cPresidingA b8:30-- 271. aTime-Dependent Density-Functional Response Theory for Molecules: Focus on Functionals. bM. E. Casidaa b8:55-- 272. aThe Continuous Fast Multipole Method: Large-Scale Density Functional Calculations on Parallel Computing Platforms. bB. G. Johnsona b9:20-- 273. aNovel Approaches for Large-Scale Density Functional Theory Calculations. bM. P. Head-Gordona b9:45-- 274. aMethods for Treating Large Molecules with the Linear Combination of Gaussian-Type Orbitals Density Functional Method. bA. St-Amanta b10:10-- 275. aRelativistic Density Functional Investigations via the Douglas-Kroll-Hess Approach. bN. Roscha b10:35-- 276. aDFT Studies of X-Ray Spectra of Chemisorbed Systems. bL. G. M. Petterssona b11:00-- 277. aPhonons from Density - Functional Perturbation Theory. bS. Baronia b11:25-- 278. aQuantum Chemical Dynamics. bB. I. Dunlapa b11:50-- 279. aMass-Selective Laser Photoionization. bR. E. Smalleya b12:00-- 280. aAn AB Initio Monte Carlo Study of Structural and Thermal Properties of Li8. J. Jellinek, P. Fantucci, bS. Srinivasa b12:10-- 281. aDensity Functional Studies of Free Radicals. bP. M. O'Malleya b12:20-- 282. aDensity Functional Theory Evaluation of Transition State Properties. bJ. L. Duranta Section B bMolecular Modeling and Structure Determination of Nucleic Acidsa U. Schmitz, cPresidingA b8:30-- 283. aDNA Dynamics Measured by EPR Spectroscopy. bP. B. Hopkinsa, S. C. Alley, A. Reese, B. H. Robinson b9:00-- 284. aDNA Sequence and Three-Dimensional Structure. bW. K. Olsona b9:30-- 285. aA Combined Wormlike-Chain and Bead Model for Dynamic Simulations of Long DNA. bT. Schlicka, H. Jian, A. V. Vologodskii b10:00-- 286. aMixed Resolution Models for Nucleic Acids. bS. C. Harveya, R. K. Z. Tan, D. Sprous, T. R. Easterwood, M. S. VanLoock, R. D. Bramblett, J. Hwang b10:30-- 287. aMolecular Dynamics Simulations of the Native and Chimeric Sequences of an Unusually Stable RNA Tetraloop in Solution. bJ. L. Millera, P. A. Kollman b11:00-- 288. aBase-Base Hydrogen Bonding Patterns in Nucleic Acid Structures. bW. N. Huntera b11:30-- 289. aModeling Unusual Nucleic Acids with NAB. bD. A. Casea, T. Macke Section C bMolecular Modeling of Polymersa bDynamics of Bulk Systemsa G. C. Rutledge, cPresidingA b9:00-- 290. aComparison of Oxygen Gauche Effects in Poly (oxyethylene) and Poly(ethylene terephthalate) Based on Quantum Chemistry Calculations. bR. L. Jaffea, J. Han, D. Yoon b9:30-- 291. aDynamics of Poly(oxyethylene) Melts. bG. Smitha, D. Yoon, C. Wade, D. O'Leary, A. Chen b10:00-- 292. aRelative Contributions of Coupled Rotations and Small Amplitude Torsions to Conformational Relaxation in Polymers. bT. Haliloglua, I. Bahar, B. ERman b10:30-- 293. aMolecular Dynamics Simulation of Poly(vinyl chloride). bE-G. Kima b11:00-- 294. aBulk and Surface Properties of PTFE and Poly(hexafluoropropylene) Melts Determined by Molecular Dynamics Simulations with Quantum Chemistry Derived Force Fields. bJ. Hana, R. L. Jaffe, D. Yoon b11:30-- 295. aStructure and Dynamics of Aromatic Polyester of 4-Hydroxybenzoic Acid: Computer Simulations and Model Theoretical Approaches. bN. Lukashevaa, M. Saphiannikova, Y. Gotlib, A. Darinskii, R. Margofer, J. Brickmann Section D bIndustrial Applications of Computational Chemistrya bSolvation and Surfactantsa R. B. Ross, cPresidingA b9:00-- 296. aMesoscale dynamics of polymer surfactant solutions. bJ. G. E. M Fraaijea, B. A. C. van Vlimmerman, N. M. Maurits b9:30-- 297. aCorrelation Modeling of Surfactants and Surface Active Molecules in Solution. bM. J. Doylea, D. Rogers b10:00-- 298. aDirect methods for calculating lipophilicity: application to industrial chemicals. bS. A. Besta, K. M. Merz, bC. H. Reynoldsa b10:30-- 299. aMolecular modeling studies of solvent solubility parameters and their components. bD. Rigbya b11:00-- 300. aParameterization and validation of atomic nonbonded parameters. bH. Suna b11:30-- 301. aMaterials Modeling on the Corporate Intranet. bJ. D. Honeycutta Section E bPharmacophore Identificationa M. G. Bures, cPresidingA b8:30-- 302. aA Novel Computer Program for Systematic and Automated Comparisons of Molecules to Determine 3D Pharmacophores. bP. Huanga, G. H. Loew b8:55-- 303. aExtracting Pharmacophoric Information from Molecular Vibrational Properties. bA. M. Fergusona, T. W. Heritage b9:20-- 304. aThe Lawson Number Range Pharmacophore Search: II. An Assist to Traditional Molecular Modeling. bN. J. Santoraa b9:45-- 305. aStructure-Based Drug Design: Calculation of Functional (Energetic) Epitopes in Macromolecular Interactions. bJ. Novotnya, R. E. Bruccoleri, M. E. Davis b10:10-- 306. aPredictive 3D-Pharmacophores Developed from HASL Models. bA. M. Doweykoa b10:35-- 307. aApplications of New Systematic Pharmacophore Analyses to Drug Design. bI. Morizea, J. S. Mason b11:00-- 308. aModal Fingerprints as Topological Pharmacophores. bC. J. Blankleya b11:25-- 309. aAlgorithms for Building and Using Pharmacophores based on Flexible Molecules: Applications to the Design of Dual ACE/NEP Inhibitors. bC. McMartina, R. S. Bohacek bWEDNESDAY AFTERNOONa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya L. J. Sham, cPresidingA b1:30-- 310. aVariations on a Theme of Kohn and Sham. bP. M. W. Gilla b1:55-- 311. aTreatment of Elecron-Electron Interactions Using Band-Theory Methods. bA. Gonisa, T. C. Schulthess, P. E. A. Turchi, J. van Ek b2:20-- 312. aInteratomic Force Constants in Periodic Solids from Density Functional Perturbation Theory. bX. Gonzea b2:40-- 313. aThe Embedded Cluster Approach in DFT: A valuable Description of Adsorption Properties of Solids. bA. Goursota, V. Vladislav, L. Pedocci b3:05-- 314. aOn the Use of DFT Formalism for the Description of Solvent Effects with Continuum Methods. bJ. Tomasia, R. Cammi b3:30-- 315. aUsing Density Functional Theory to Predict Optical Properties of Metals. bJ. M. MacLarena, J. van Ek, W. Huang b3:55-- 316. aBreakthrough in the Calculation of NMR Parameters. bV. G. Malkina, O. L. Malkina b4:20-- 317. aCurrent and Polarization in Density-Functional Theory. bR. Restaa b4:45-- 318. aLinear Scaling Density Functional Theory. bG. E. Scuseriaa b5:10-- 319. aField Modification of Linear Carbon Structure. bL. Loua Section B bMolecular Modeling and Structure Determination of Nucleic Acidsa S. C. Brown, cPresidingA b1:30-- 320. aStructural Studies on Drugs Targeted Against the Minor Groove of DNA. bS. Neidlea b2:00-- 321. aStructural Studies of RNA Internal Loops. bS. R. Holbrooka b2:30-- 322. aThe Conformation of Loop E in the 5S RNA from E. Coli. bP. B. Moorea, C. Correll, A. Dallas, T. A. Steitz b3:00-- 323. aMolecular Modeling of Signal Recognition Particle RNA. bC. W. Zwieba, K. Gowda, N. Larsen, F. Muller b3:30-- 324. aNMR Studies of the Conserved 43 Nucleotide RNA Domain Found in the Signal Recognition Particle. bU. Schmitza, T. Billeci, T. L. James, P. Lukavsky b4:00-- 325. aThe NMR Structure of Kissing Complex of Two RNA Hairpins. bI. Tinocoa, K. Y. Chang, J. T. Pelton, L. Comolli b4:30-- 326. aStructure & Dynamics of RNA Observed via Intercalated Ethidium Bromide. bJ. Duhamela, P. Lu, X. Zhang, C. Evilia, J. Kanyo Section C bMolecular Modeling of Polymersa bPolymer Modelinga D. Yoon, cPresidingA b1:30-- 327. aChain Dynamics of Model Compounds with Cyclohexyl and Dioxacyclohexyl Groups in Their Structures. bE. Saiza, E. Riande b2:00-- 328. aMapping/Reverse Mapping between Atomistic Models and High Coordination Lattices for the Simulation of Amorphous Polymers. bP. Dorukera, J. Cho, W. Mattice b2:30-- 329. aA New Approach to Partition Functions of Polymer Conformational Changes. bK. Dilla, S-J. Chen b3:00-- 330. aProperties Derived from Estimates of Free Energies of Polymeric Solids. bU. Sutera b3:30-- 331. aContinuous Conformation Boltzmann Biased Monte Carlo Applied to Predicting Free Energy and Properties of Condensed Amorphous Polymers. bW. Goddarda, J. Sadanobu, T. Japan b4:00-- 332. aFrom Chain Chemical Constitution to Melt Elasticity: An Application of New, Fast Monte Carlo Algorithms. bV. Mavrantzasa, D. Theodorou b4:30-- 333. aConformational Mobility in Deformed Polymers. Computer Simulation. bA. Darinskiia, I. Neelov, A. Lyulin, P. Torchinskii, R. Cook b5:00-- 334. aSome Simulations on Elastomeric Materials. bJ. Marka Section D bPharmacophore Identificationa Y. C. Martin, cPresidingA b1:30-- 335. aIPCRESS -- Icosahedrally Permuted Comparison of Relative Shape Similarity. bD. Weiningera, A. Nicholls, M. Hermsmeier b1:55-- 336. aShape Optimization in Large Virtual Combinatorial Libraries Using A Genetic Algorithm: Implications for Library Design. bM. Hermsmeiera b2:20-- 337. aMolecular Similarity For Pharmacophore Mapping. bT. D. J. Perkinsa, J. E. J. Mills, P. M. Dean b2:45-- 338. aDesign and Evaluation of Optimally Diverse Compound Subsets from Chemical Sructure Databases. bT. Pottera, H. Matter b3:10-- 339. aMultiple Enhancement to Product Based Molecular Diversity Calculations Incorporating Pharmacophore Key Information. bA. C. Gooda, S. D. Pickett, R. A. Lewis b3:35-- 340. aAssessing Molecular Similarity and Diversity by a Self-Organizing Network. bS. Anzalia, G. Barnickel, M. Krug, J. Gasteiger b4:00-- 341. aDocking Flexible Ligands Using QSD Shape Complementarity. bW. T. Wipkea, B. Goldman b4:25-- 342. aMapping of Conformationally Flexible 3D Structures by a Genetic Algorithm. bJ. Gasteigera, M. Wagener, J. Sadowski, S. Handschuh bTHURSDAY MORNINGa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya N. Roesch, cPresidingA b8:30-- 343. aDeposition of Metal Atoms and Clusters on MgO from DFT Cluster Model Calculations. bG. Pacchionia, K. Neyman, S. Vent, I. Yudanov, N. Roesch b8:55-- 344. aDFT in Catalysis: Activation and Reactivity of a Hydrocarbon Molecule on a Metallic Active Site. bE. Broclawika b9:20-- 345. aDFT-MD Study of the Structure and Dynamics of Aqueous Solutions on Metallic Surfaces. bP. B. Balbuenaa, J. M. Seminario b9:45-- 346. aMolecular Properties Using Density Functional Theory. bM. J. Frischa, J. R. Cheeseman, G. E. Scuseria, E. Stratman b10:10-- 347. aDetermining Reactivity of Organic Molecules by Using DFT Computational Study. bB. S. Jursica b10:35-- 348. aPhysicochemical Properties in Vacuo and In Solution of Molecules with Biological and Pharmacological Significance from Density Functional Computations. bN. Russoa, T. Marino, T. Mineva, M. Toscano b11:00-- 349. aDFT Concepts and Techniques in the Calculation and Interpretation of Molecular Charge Distribution. bP. Geerlingsa, F. De Proft, W. Langenaeker, A. Baeten b11:25-- 350. aGradient Corrected Correlation with Nearly Exact Kohn-Sham Exchange: Calculations for Si and Ge. bL. Kleinmana b11:50-- 351. aDFT Calculations of 15-N Chemical Shift Tensors: Importance of Hydrogen Bonding, Molecular Geometry and Electron Correlation Effects. bJ. C. Facellia b12:00-- 352. aPerformance of Density Functional Theory in Predicting S-T Gaps for Strong "pi donor - pi acceptor" Systems. bC. Gonzalesa, M. Marquez b12:10-- 353. aDensity Functional Theory Study of Vibrational Spectra of Finite Polyenes. bB-Y. Jina, C-C. Tsoo, T-C. Weng b12:20-- 354. aLight-Induced Bistable Magnetic Behaviour in Doped Balif3 Compounds: A Local Density Functional Theory Study. bI. Ladoa, F. Tsobnang, A. Le Mehaute, J. C. Fayet Section B bMolecular Modeling and Structure Determination of Nucleic Acidsa J. Santa Lucia, cPresidingA b8:30-- 355. aPatterns of Sequence Variation and the Structure of RNA Molecules. b9:00-- 356. aFrom Sequences to the Modular Assembly of Comples RNAS. bE. Westhofa b9:40-- 357. aComputer RNA Three-Dimensional Modeling from Low Resolution Data and Multiple-Sequence Information. bF. Majora b10:10-- 358. aSimulations of RNA Folding Using a Genetic Algorithm. bA. P. Gultyaeva b10:55-- 359. aHairpin Ribozyme: Addressing Structure Through Integration of Biochemical, Phylogenetic, and Biophysical Data through Molecular Modeling. bJ. M. Burkea, J. E. Heckman, J. E. Bond b11:25-- 360. aRNA Secondary Structure Prediction. bD. H. Mathewsa, D. H. Turner, T. Andre, J. Kim, M. Zuker Section C bMultivariate Analysisa K. Rappaport, cOrganizer, PresidingA b9:00-- 361. aOptimiation Techniques for Carbodiimide Activated Synthesis of Novel Fluoropolyesters. bS. S. Lepeniotisa, D. B. McKie b9:30-- 362. aCombined Approach of Partial Least Squares and Fuzzy C-Means Clustering for Monitoring an Activated Sludge Plant. bM. P. A. Teppolaa, P. O. Minkkinen, S. P. S. Mujunen b10:00-- 363. aModeling of Activated Sludge Plants Effluent Quality With PLS Regression Methods. bS. P. S. Mujunena, P. O. Minkkinen, M. P. A. Teppola b10:30-- 364. aMonitoring Batch Processes Using Multiblock-Multiway PLS. bS. Rannara, J. F. MacGregor, S. Wold b11:00-- 365. aMSPC Tools for a Semiconductor Etch Process. bB. M. Wisea, N. B. Gallagher, S. Watts Butler, D. A. J. White, G. G. Barna b11:30-- 366. aUse of Speech Recognition Methods and Other Techniques to Address Practical Issues When Using Projection Methods for Modeling Chemical Processes. bT. Kourtia, A. Kassidas, J. F. MacGregor, P. Taylor Section D bGeneral Orala G. R. Famini, cOrganizer, PresidingA b9:00-- 367. aOptimization of electrostatic interactions in structure based drug design. bR. A. Kumpfa b9:30-- 368. aGibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange. bR. Hentschkea, T. Bast, M. Kotelyanskii, E. Aydt b10:00-- 369. aA Computational and Database Analysis of the Structural Preorganization and Activation Involved in Chromophore Formation in Green Fluorescent Protein. bM. Zimmera, J. O. Lusins, B. Branchini b10:30-- 370. aNovel Methods for Modeling Molecular Based Materials. B. G. Sumpter, bR. E. Tuzuna b11:00-- 371. aA Combined Wormlike-Chain and Bead Model for Dyamic Simulations of Long DNA. bT. Schlicka, H. Jian, A. V. Vologodskii bTHURSDAY AFTERNOONa Section A bRecent Developments in Molecular Simulations Using Density Functional Theorya R. G. Parr, cPresidingA b1:30-- 372. aDensity Functional Calculations of Reaction Energetics. bP. Politzera, J. M. Seminario, P. Lane b1:50-- 373. aConformations of Organic Molecules in Gas Phase and In Solvent. bJ. Andzelma, D. Nguyen, C. Koelmel, A. Scheiner, F. U. Axe b2:15-- 374. aSmall Iron Clusters, Fe_n, Up To n=8, and Their Catalytic Properties. A Density Functional Study. bM. Castroa, A. Zacarias b2:40-- 375. aDFT Electronic Structure Studies of Pyrolytic Reactions. bJ. Cioslowskia b3:05-- 376. aThe Elusive Longlived Metastable States of Sodiumnitroprusside. bB. Delleya b3:30-- 377. aClusters and Organic Molecules - New Results, New Challenges. bR. O. Jonesa b3:55-- 378. aDensity Functional Theory for More and More Complex Systems and Processes. bD. R. Salahuba b4:20-- 379. aSpin Potential and Singlet-Triplet Gaps in Halocarbenes. bA. Velaa, R. Vargas, R. Alvarez, M. Galvan b4:45-- 380. aFirst Principle Rate Calculations in Catalysis. bR. A. van Santena, A. P. J. Jansen, R. Gelten b5:10-- 381. aThe Cleveage of the CO Bond of Carbon Dioxide by a Ground State Ti Atom. bI. Papaia, J. Mascetti Section B bMolecular Modeling and Structure Determination of Nucleic Acidsa N. B. Leontis, cOrganizer, PresidingA b1:30-- 382. aThermodynamics of Duplex Formation and Mismatch Discrimination on Photolithographically Synthesized Oligonucleotide Arrays. bJ. E. Formana, M. O. Trulson, I. D. Walton, D. Stern, P. R. Rava b2:00-- 383. aPurine and Pyrimidine Single Strand Targeted Triplex Formation: Experimental and Molecular Modeling Studies. bE. R. Kandimallaa, S. Agrawal, V. Sasisekharan b2:30-- 384. aDesign and Structure of Backbone Modifications in Antisense Oligonucleotides. bR. M. Wolfa, A. De Mesmaeker, A. Waldner, S. Wendeborn b3:00-- 385. aThe Ups and Downs of Nucleic Acid Duplex Stability: Structure-Stability Studies on Chemically Modified DNA:RNA Duplexes. bS. M. Freiera, K. H. Altmann b3:30-- 386. aSolvated Molecular Dynamics Simulations of NMR Solutions Structures -- A Path to Drug Design for RNA Targets. bS. Louise-Maya, D. W. Moreland b4:00-- 387. aMolecular Dynamical Investigations of Protein-DNA Complex Formation and Recognition. bB. A. Luxona, D. G. Gorenstein b4:30-- 388. aHow the TATA Box Selects its Protein Partner. bH. Weinsteina, N. Pastor Section C bArtificial Intelligencea D. P. Dolata, cOrganizer, PresidingA b2:00-- 389. aWizard III -- modified algorithms in conformational search. bD. P. Dolataa, S. Karabatsorides b2:30-- 390. aArtificial neural networks and thermal desorption/cgas chromatography/mass spectrometry (TD/GC/MS) in assessing environmental contaminants. bG. C. Smitha, G. Alnasser, J. J. Bromenshenk b3:00-- 391. aNeural modeling of the microtox test. bJ. Devillersa, D. Domine b3:30-- 392. aMolecular shape perception and representation. bW. T. Wipkea, B. Goldman b4:00-- 393. aElaboration of an original genetic algorithm approach dedicated to the study of molecular similarity. N. Meurice, L. Leherte, bD. P. Vercauterena b4:30-- 394. aBioinformatics and drug discovery - What is Next? bF. E. Cohena Section D bGeneral Orala R. A. Kumpf, cPresidingA b2:00-- 395. aMathematical Stabilization of an Inherently Unstable Algorithm. bJ. M. Brenchleya, R. G. Nieves, P. M. Lang, J. H. Kalivas b2:30-- 396. aBetween a Rock and a Soft Place. On Characterizing the FLexibility of a Protein Active Site. bB. S. Kislina, W. T. Wipke b3:00-- 397. aMBO(N)D - A New Multibody Dynamics Methodology for the Modeling of Macromolecules as Substructures. bH. M. Chuna, H. E. Alper, M. Watanabe, C. E. Padilla, O. Becker, M. Karplus b3:30-- 398. aStability of alpha helices determined by molecular dynamics simulations. bW. A. Shirleya, C. L. Brooks b4:00-- 399. aA 3D Model of Human Delta Opioid Receptor and Its Interaction with Ligands. bG. I. Podaa, B. Maigret From ccl@www.ccl.net Wed Dec 18 12:10:29 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA24796; Wed, 18 Dec 1996 11:12:10 -0500 (EST) Received: from saturn.kent.edu for raeker@saturn.kent.edu by bedrock.ccl.net (8.8.3/950822.1) id LAA16821; Wed, 18 Dec 1996 11:12:08 -0500 (EST) Received: by saturn.kent.edu (AIX 4.1/UCB 5.64/4.03) id AA20800; Wed, 18 Dec 1996 11:00:23 -0500 Date: Wed, 18 Dec 1996 11:00:23 -0500 (EST) From: "Todd J. Raeker" To: CCL Subject: CCL: Sample OpenGL code for Molecular Display. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Graphics Programmers, Does anyone have sample OpenGL code for 3D display of molecules (stick, ball and stick, or CPK) that they would be willing to share. I am working on a GUI for some of my programs and would like to include display of molecules and density surfaces. I can do the coding myself but it would take some of my very precious time I have little to spare these days. Thanks for any help. Regards. Todd. Dr. Todd J. Raeker Department of Chemistry Theoretical Chemistry Group Kent State University raeker@saturn.kent.edu Kent, OH 44242-0001 http://www.saturn.kent.edu/Raeker Phone (216)-672-2986 From pavlovd@cs.msu.su Wed Dec 18 16:10:32 1996 Received: from redsun.cs.msu.su for pavlovd@cs.msu.su by www.ccl.net (8.8.3/950822.1) id PAA27073; Wed, 18 Dec 1996 15:56:40 -0500 (EST) Received: from localhost (pavlovd@localhost) by redsun.cs.msu.su (8.7.2/8.6.12) with SMTP id XAA02331 for ; Wed, 18 Dec 1996 23:56:44 -0300 (GMT) Date: Wed, 18 Dec 1996 23:56:43 -0300 (GMT) From: Dmitry Pavlov X-Sender: pavlovd@redsun To: CHEMISTRY@www.ccl.net Subject: Unsubscribe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII UNSUBSCRIBE #-------------------------------------------------------------------------# # Dmitry Yu. Pavlov Address: Energeticheskaya str., 4, 27# # M.Sc.Information & Applied Maths Moscow, 111116, Russia # # Moscow State University Phone: +7 (095) 3611265 # # Dpt. of Computational Maths E-mail: pavlovd@cs.msu.su # # and Cybernetics pavlovd@srv-m.mpei.ac.ru # #-------------------------------------------------------------------------# From ccl@www.ccl.net Wed Dec 18 21:10:32 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA28403; Wed, 18 Dec 1996 20:30:22 -0500 (EST) Received: from big.hey.net for gkmiecza@hey.net by bedrock.ccl.net (8.8.3/950822.1) id UAA00040; Wed, 18 Dec 1996 20:30:20 -0500 (EST) Received: from kmieczak-p-5-75 (di00002.hey.net [207.41.204.102]) by big.hey.net (8.7.4/8.7.3) with SMTP id UAA13649 for ; Wed, 18 Dec 1996 20:30:21 -0500 (EST) Message-ID: <32B89994.496E@hey.net> Date: Wed, 18 Dec 1996 20:25:40 -0500 From: Marilyn Gail Kmieczak Reply-To: gkmiecza@hey.net Organization: MaGiK Scheduling Systems X-Mailer: Mozilla 3.0 (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Dorothy Crowfoot Hodgkin Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Am doing a project on Dorothy Hodgkin for Chemisty. I have gotten as much information as I could find on the internet but I still need a personal profile. Is it possible you could help me with some information? Thank You Amity Kmieczak Tantasqua Regional High Senior e-mail@gkmiecza@hey.net