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The Computers in Chemistry Division
Fall 2002 ACS Meeting Program

Final Program
224th ACS National Meeting
Boston, MA, August 18-22, 2002

R. A. Wheeler and W. D. Cornell, Program Chairs

BUSINESS MEETING: Sat

SUNDAY MORNING
Section A: Unknown Site
Unknown Room

Linking genomic information with drug discovery

Session I

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
W. D. Cornell, Organizer

8:30 1. Target validation and drug discovery: an overview. D. Kallick

9:05 2. Development and Application of a Technology Platform for High Throughput Structure-Guided Drug Discovery. S. W. Kaldor

9:40 3. Discovery informatics: Integrating genomics and proteomics for drug discovery. M. D. Adams

10:15 Intermission.

10:25 4. Genomics-driven structure-based drug discovery. T. Klingler, K. Lind, V. Tsui

11:00 5. Kinases versus protein-protein interactions: different opportunities and challenges in drug discovery. C. Garcia-Echeverria

SUNDAY MORNING
Section B: Unknown Site
Unknown Room

New developments in force fields for molecular modeling

Organic and biomolecular force fields

Cosponsored with Division of Physical Chemistry
T. A. Halgren, Organizer, Presiding

8:10 Introductory Remarks.

8:30 6. All element augmentation to MM3. G. D. Purvis III

9:00 7. Development of a more accurate AMBER united-atom force field for protein folding and large-scale biomolecular simulations. R. Luo, J. Wang, P. A. Kollman

9:30 8. Performance of empirical force fields in the modeling of nucleic acid structure, dynamics and interactions T. E. Cheatham III

10:10 Intermission.

10:30 9. OPLS_2002: A new version of the OPLS-AA force field. W. Damm, T. A. Halgren, R. B. Murphy, A. M. Smondyrev, R. A. Friesner, W. L. Jorgensen

11:10 10. CHARMM Biomolecular Force Field: Recent developments and future directions. A. D. MacKerell Jr.

SUNDAY MORNING
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Quantum dynamics

Cosponsored with Division of Physical Chemistry
L. X. Dang, B. C. Garrett, and G. K. Schenter, Organizer
P. J. Rossky, Presiding

8:00 Introductory Remarks, Bruce Garrett

8:05 11. Quantum Molecular Dynamics in Liquids. B. J. Berne

8:45 12. Solvation of the excess proton in complex environments. G. A. Voth

9:25 13. Theoretical studies of proton-coupled electron transfer reactions in solution. S. Hammes-Schiffer

10:05 Intermission.

10:15 14. Modeling non-adiabatic excited state charge transfer to solvent dynamics. D. F. Coker, N. Yu

10:55 15. Simulation of quantum molecular processes using entangled classical trajectory ensembles. C. C. Martens

11:35 16. Inversion and Ill-poised Problem in Computing Nonadiabatic Electron Transfer Rate Constants. J. Liao, G. A. Voth

Women at the Forefront of Chemistry

Monday morning

Cosponsored with Presidential Event
See Page X

Virtual High-Throughput Screening

Fast docking and Scoring

Cosponsored with Division of Chemical Information
See Page X

SUNDAY AFTERNOON
Section A: Unknown Site
Unknown Room

Linking genomic information with drug discovery

Session II

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
D. Kallick, Organizer

1:30 17. Industrialization of drug discovery. J. S. Handen

2:05 18. Finding important disease genes using mass spectrometry. C. R. Cantor

2:40 19. Using mammalian genetics to validate drug discovery targets for small molecule intervention. A. Main

3:15 Intermission.

3:25 20. The personalized medicine strategy in drug discovery. G. S. Ginsburg

4:00 21. A comprehensive systems biology approach to identify key novel targets for drug development. R. D. Klein

SUNDAY AFTERNOON
Section B: Unknown Site
Unknown Room

New developments in force fields for molecular modeling

Polarizable force fields

Cosponsored with Division of Physical Chemistry
T. A. Halgren, Organizer, Presiding

1:30 Introductory Remarks.

1:40 22. Chemical potential equalization: A many-body force field for molecular simulations. D. M. York

2:20 23. New electrostatic and valence aspects of a spectroscopically determined force field (SDFF) for the peptide group. K. Palmo, B. Mannfors, N. G. Mirkin, S. Krimm

3:00 Intermission.

3:10 24. TINKER polarizable atomic multipole force field for proteins. P. Ren, J. W. Ponder

3:50 25. Polarizable force fields: new physics, new questions, new problems C. L. Brooks III

4:30 26. Development of a polarizable force field for proteins and pharmaceutical compounds. R. A. Friesner, G. Kaminski, H. A. Stern, J. Maple

SUNDAY AFTERNOON
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Solvent dynamics and structure

Cosponsored with Division of Physical Chemistry
L. X. Dang, B. C. Garrett, and G. K. Schenter, Organizer
G. A. Voth, Presiding

1:30 27. The role of solvation dynamics in hydrophobic collapse. D. Chandler

2:10 28. Protein solvation in membranes and at water-membrane interfaces. A. Pohorille, C. Chipot, M. A. Wilson

2:50 29. Hydrophobic and hydrophilic behavior in bulk water and confined systems. J. C. Rasaiah

3:30 Intermission.

3:45 30. Synchrotron experiments and theory: pure water as a function of temperature. T. Head-Gordon, G. L. B. Hura, D. Russo, R. M. Glaeser

4:25 31. Issues of solvation in drug design. T. R. Stouch

5:05 32. Probing quantum solvation through infrared spectroscopy: Dopant-induced infrared activity in solid hydrogen. R. J. Hinde

SUNDAY AFTERNOON Section D: Unknown Site
Unknown Room

Chemistry of computers


P. Lykos, Organizer

1:00 Introductory Remarks.

1:10 33. Nanowires as building blocks for nanoscale science and technology. C. M. Lieber

1:55 34. An integrated systems-oriented approach to molecular electronics. J. F. Stoddart

2:40 35. Molecular quantum-dot cellular automata. C. S. Lent, B. Isaksen, M. Lieberman

3:05 Intermission.

3:20 36. Molecules and supramolecular arrays for quantum-dot cellular automata. M. Lieberman, S. Chellamma, Y. Wang, Q. Hang, G. Bernstein, C. S. Lent

3:45 37. Structure analysis of discotic liquid crystals containing 1,3,5-tri-substituted benzene core and conjugated oxadiazole arms using XRD and computer simulation methods C. R. Park, S. H. Gihm

4:10 38. Silicon segregation from SiO_(2-x) sub-oxides: Dynamical Monte Carlo study. P. Ballone, R. O. Jones

4:35 39. Molecular toolbox: a physical organic chemistry approach to molecular electronics. J. Hu, C. Khemtong, Y. Liu

Virtual High-Throughput Screening

Property-based screening

Cosponsored with Division of Chemical Information
See Page X

MONDAY MORNING
Section A: Unknown Site
Unknown Room

Linking genomic information with drug discovery

Session III

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
D. Kallick, Organizer

8:30 40. Organizing research by gene family. M. Murcko

9:05 41. Identifying function first toward lead discovery in the post-genomic era. S. M. Baxter, P. Domaille, S. Betz, S. Knutson, K. Burdick, B. Hoffman, J. Fetrow

9:40 42. Drug Discovery on a Proteomic Scale. M. V. Milburn

10:15 Intermission.

10:25 43. Homology modelling and simulation studies on the orphan nuclear receptor err-g. W. Cornell, K. Nam, R. Wolf, P. Marshall

11:00 44. Patenting 3-D structures. A. A. Russo

MONDAY MORNING
Section B: Unknown Site
Unknown Room

New developments in force fields for molecular modeling

Inorganic and organometallic force fields

Cosponsored with Division of Physical Chemistry
T. A. Halgren, Organizer, Presiding

8:00 Introductory Remarks.

8:10 45. Extending the MM3 force field for application to the structure-based design of metal ion hosts. B. P. Hay

8:50 46. Interplay of bonding theory and force fields for organotransition metal complexes. C. R. Landis

9:30 Intermission.

9:50 47. De Novo structural prediction of transition metal complexes. T. Cundari, C. Buda

10:30 48. Selectivity in the addition of dialkyl zinc to aldehydes from Q2MM force field modeling. P. Norrby, T. Rasmussen, M. B. Gillies

11:10 49. Importance of conformational searching: understanding prochiral olefin binding to chiral cyclopentadienyl complexes of rhenium and the case of the missing conformers. D. White, A. M. Gillespie, G. R. Morello, M. A. Freeze

MONDAY MORNING
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Relaxation

Cosponsored with Division of Physical Chemistry
L. X. Dang, B. C. Garrett, and G. K. Schenter, Organizer
S. Hammes-Schiffer, Presiding

8:00 50. The coupling of solvent and electronic dynamics in excited state relaxation. P. J. Rossky

8:40 51. Dynamics in liquid water: Computational approaches to calculating ultrafast infrared spectroscopy observables. J. L. Skinner

9:20 52. Solvation dynamics in multicomponent systems and supercritical fluids. B. M. Ladanyi

10:00 Intermission.

10:15 53. How the vibrational modes of a polyatomic molecule see a solvent. R. M. Stratt, Y. Deng

10:55 54. Energy relaxation in liquids: HDO in D2O. P. A. Bopp, S. J. -. Cousineau

11:35 55. A new theory for solution-phase vibrational energy relaxation. E. Geva, Q. Shi

MONDAY MORNING
Section D: Unknown Site
Unknown Room

QSAR in the brave new world of structural biology, genomics, combichem, and high-throughput screening

New Methods

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
R. D. Clark and Y. C. Martin, Organizer

8:30 Introductory Remarks.

8:35 56. Virtual screening with topomeric CoMFA. R. D. Cramer

9:15 57. Building QSAR models from large screening sets. P. Blower, K. Cross, M. Fligner, R. Khramets, G. Myatt, J. Verducci

9:45 58. 4D-QSAR and CoMFA of ligand actuators for the ecdysone receptor-mediated gene transcription system. R. E. Hormann, O. Chortyk, D. E. Cress, A. J. Hopfinger, C. S. Thompson

10:15 Intermission.

10:30 59. Motion of molecular probes in the functional sites of proteins. T. Kortvelyesi, S. Dennis, S. Vajda

11:00 60. Optimized lead discovery combining ligand-based and structure-based methods. W. Mydlowec, G. Lanza, J. Yu

11:30 61. Ligand-based lead discovery and applications to "scaffold hopping". G. Lanza, J. Yu, W. Mydlowec

Virtual High-Throughput Screening

Novel Approches

Cosponsored with Division of Chemical Information
See Page X

Women at the Forefront of Chemistry

Monday afternoon

Cosponsored with Presidential Event
See Page X

MONDAY AFTERNOON
Section A: Unknown Site
Unknown Room

Linking genomic information with drug discovery

Session IV

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
J. Harris, Organizer

1:30 62. Mining the NCI's tumor screening and genomic databases: Relating molecular targets to candidate ligands. D. G. Covell, A. A. Rabow, A. Wallqvist, R. H. Shoemaker

2:05 63. Novel bioinformatics techniques in functional genomics. A. J. Butte

2:40 64. Model-centric data integration and the development of genome-scale models of metabolism. C. H. Schilling

3:15 Intermission.

3:25 65. Molecular Profiling in Drug Discovery and Development. R. G. Ulrich

4:00 66. Expanding predictive toxicology applications using toxicogenomics. D. L. Mendrick

MONDAY AFTERNOON
Section B: Unknown Site
Unknown Room

New developments in force fields for molecular modeling

Empirical force fields and chemical reactivity

Cosponsored with Division of Physical Chemistry
P. Norrby, Organizer, Presiding

1:30 Introductory Remarks.

1:40 67. Ground state near attack conformers (NACs) and transition states in enzyme reaction. T. C. Bruice

2:20 68. Combining quantum mechanics, molecular mechanics, and molecular dynamics to model enzyme and antibody catalysis K. N. Houk

3:00 69. Development and applications of transition state force fields. M. B. Gillies, P. Norrby

3:40 Intermission.

3:50 70. Empirical valence bond strategies for phosphoryl and nucleotidyl transfer reactions. J. Florian, A. Shurki, A. Warshel

4:30 71. Multi-configuration molecular mechanics. D. G. Truhlar, T. V. Albu

MONDAY AFTERNOON
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Solute dynamics and reactions

Cosponsored with Division of Physical Chemistry
L. X. Dang, G. K. Schenter, and B. Garrett, Organizer
B. M. Ladanyi, Presiding

1:30 72. Forward-Backward Semiclassical Dynamics. N. Makri

2:10 73. Desolvation effects upon ion transport through narrow protein channels. R. D. Coalson, A. Mamonov, M. Kurnikova, A. Nitzan

2:50 74. Molecular modeling of proton conduction in polymer electrolyte membranes of nafion® type. L. R. Pratt, M. Eikerling, S. J. Paddison, T. A. Zawodzinski

3:30 Intermission.

3:45 75. Ensemble-averaged variational transition state theory with optimized multidimensional tunneling. D. G. Truhlar, J. Gao, C. Alhambra, J. Corchado, M. Garcia-Viloca, M. L. Sánchez, L. D. Kesavan, T. Poulsen, J. Villa

4:25 76. Perturbed Hard-Body Fluid Theoretical Analysis of Solvent Effects on Chemical Reactions. D. Ben-Amotz, A. Gift, B. L. McClain

5:05 77. Ab initio molecular dynamics investigation of proton transport in liquid methanol. J. A. Morrone, M. E. Tuckerman

MONDAY AFTERNOON
Section D: Unknown Site
Unknown Room

QSAR in the brave new world of structural biology, genomics, combichem, and high-throughput screening

ADME and (eco)toxicology

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
R. D. Clark and Y. C. Martin, Organizer

1:30 78. QSAR prediction of drug toxicity. J. C. Dearden

2:15 79. ADME profiling in drug discovery: Comparison of rule-based computational alerts to mechanism-based simulation. M. B. Bolger, R. Fraczkiewicz, B. Steere

2:45 80. Classification of cytogenetic toxicity of organic compounds from molecular structure. N. R. McElroy, P. C. Jurs

3:15 Intermission.

3:30 81. QSAR modeling of b-lactam binding to serum protein. L. B. Kier, L. H. Hall, L. M. Hall

4:00 82. Property modeling independent of 3D information: Blood-Brain barrier penetration and fish toxicity. L. H. Hall, L. B. Kier

4:30 83. Analysis of structure-activity relationships of P-glycoprotein mediators for development of a new P-glycoprotein inhibitor: Pyronaridine. C. Yang, J. Qi, S. Wang, H. Peng

Virtual High-Throughput Screening

Advances in Software Tools

Cosponsored with Division of Chemical Information
See Page X

MONDAY EVENING
Unknown Site
Unknown Room

Computers in Chemistry SciMix

R. A. Wheeler, Organizer

7:00 - 9:00

132, 142-144, 146, 149, 155, 157, 162, 165, 182, 186, 190. See subsequent listings.

TUESDAY MORNING
Section A: Unknown Site
Unknown Room

Linking genomic information with drug discovery

Session V

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
W. D. Cornell, Organizer

8:30 84. Structural proteomics of eukaryotic protein families. J. F. Hunt

9:05 85. Function based profiling of proteases. J. L. Harris, N. Winssinger, R. Damoiseaux, B. J. Backes

9:40 86. From proteins to drugs - identification of regions of proteins involved in intramolecular interactions. M. Clark, S. Brunner

10:15 Intermission.

10:25 87. Automatic identification of protein functional sites using BioDOCK. S. K. Schlyer, D. C. Roe, M. M. Young

11:00 88. Binding mode of VEGF receptor tyrosine kinase KDR (VEGFR-2) inhibitors. G. McGaughey, M. Bilodeau, K. Coll, J. Gibbs, G. Hartman, W. Huckle, R. Hungate, A. Johnson, R. Kendall, T. Koester, N. Kohl, X. Mao, R. McFall, B. Pan, K. Rickert, L. Rodman, R. Rutledge, K. Thomas

TUESDAY MORNING
Section B: Unknown Site
Unknown Room

New developments in force fields for molecular modeling

General force field development and applications

Cosponsored with Division of Physical Chemistry
T. A. Halgren, Organizer, Presiding

8:30 Introductory Remarks.

8:45 89. Accurate and efficient many-body potential for hydrogen bonding - application to water. P. Ballone, J. Akola, R. O. Jones

9:15 90. Developing transferable force fields for phase equilibrium calculations. J. I. Siepmann, C. D. Wick, J. M. Stubbs, N. Zhuravlev, L. Zhang, J. Lee, X. Zhao, M. G. Martin, B. Chen, J. J. Potoff

9:45 Intermission.

10:10 91. Hardware accelerator for molecular force fields. F. H. Bennett III, W. Mydlowec

10:40 92. Force field dependence of NMR-based, restrained molecular dynamics DNA structure calculations including an analysis of the influence of residual dipolar coupling restraints M. A. Kennedy, K. McAteer

11:10 93. A Critique of GBSA. A. Nicholls, A. Grant

TUESDAY MORNING
Section C: Unknown Site
Unknown Room

Computational chemistry in chemical education

Curriculum Examples I

Cosponsored with Division of Chemical Education
T. J. Zielinski, Organizer
T. J. Zielinski, Presiding

8:30 Introductory Remarks.

8:40 94. Protein modeling in education. G. D. Purvis III

9:10 95. LUCID: Web-based team learning and real-time multilevel assessment for introductory chemistry. T. A. Wolfskill, D. Hanson

9:40 96. Impact of adding interactive problem-analysis help to web-based homework assignments. K. I. Barnhard, J. W. Moore

10:10 Intermission.

10:20 97. The Use of Technology to Facilitate Interactive Learning of Chemistry at the United States Military Academy. A. W. Fountain III

10:50 98. Examples of computer use in undergraduate physical chemistry. D. G. Miles Jr.

11:20 99. Student manipulation of microscopic reaction trajectories. A. Grushow

TUESDAY MORNING
Section D: Unknown Site
Unknown Room

QSAR in the brave new world of structural biology, genomics, combichem, and high-throughput screening

What could go wrong?

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
R. D. Clark and Y. C. Martin, Organizer

8:30 Introductory Remarks.

8:40 100. Predictive ADME: Why models fail. T. R. Stouch, S. Johnson

9:20 101. On the detection of multiple binding modes of ligands to proteins, from biological, structural, and modelling data P. Lewi, M. de Jonge, F. Daeyaert, L. Koymans, M. Vinkers, J. Heeres, P. A. J. Janssen, E. Arnold, K. Das, A. D. Clark Jr., S. H. Hughes, P. L. Boyer, M. -. de Béthune, R. Pauwels, K. Andries

10:00 Intermission.

10:15 102. Theory and practice of safe QSAR. A. Tropsha, Y. Xiao, M. Shen, S. Oloff, A. Golbraikh

10:45 103. Effect of training and test set diversity on PLS statistics. R. D. Clark

11:15 104. Are topological parameters "fundamental properties"? Evidence from the solubility of gases in liquids M. Charton

TUESDAY AFTERNOON
Section A: Unknown Site
Unknown Room

Emerging technologies in computational chemistry


D. B. Boyd, Organizer

1:30 Introductory Remarks.

1:40 105. Geminals-based model chemistry. V. A. Rassolov

2:10 106. A linear-scaling quantum chemistry method for ground and excited states: Localized-density-matrix method. G. Chen

2:40 107. Monte Carlo simulation of proteins through a random walk in energy space. N. Rathore, J. J. de Pablo

3:10 Intermission.

3:30 108. Direct calculation of molecular free energies. C. Chang, M. K. Gilson

4:00 109. High throughput prediction of passive ADME properties from fragments. T. I. Oprea, M. Baroni, I. Zamora, G. Cruciani

4:30 110. Priviledged substructure searching for focused set design. C. Cleva, D. Domine, C. Merlot, J. Bunn, E. Sebille, W. Sauer, D. Church

5:00 Tally of Judges' Reports, Remarks about COMP, and Award Presentation

TUESDAY AFTERNOON
Section B: Unknown Site
Unknown Room

Computational chemistry in chemical education

Curriculum Examples II

Cosponsored with Division of Chemical Education
T. J. Zielinski, Organizer
A. Grushow, Presiding

1:30 Introductory Remarks.

1:40 111. Theory and experiment: molecular modeling exercises designed to increase conceptual understanding. J. B. Foresman

2:10 112. Using web-based homework and quizzes to redesign a general chemistry course. J. W. Moore, K. I. Barnhard, R. S. Cole, J. B. Todd

2:40 113. Beyond quantum chemistry: A course in mathematical modeling for chemists. M. M. Francl

3:10 Intermission.

3:20 114. Essential role of informatics in computational biochemistry/chemistry curriculum. M. Shibata, S. S. Haque

3:50 115. A rigorous senior-level modeling course: How much is too much for three credits? T. J. Zielinski

4:20 116. What does the evaluation of physical chemistry on-line projects tell us about implementation and use of computer-supported instruction and learning? M. Towns, L. Slocum, R. S. Cole, T. J. Zielinski

TUESDAY AFTERNOON
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Interfaces

Cosponsored with Division of Physical Chemistry
L. X. Dang, G. K. Schenter, and B. Garrett, Organizer
L. X. Dang, Organizer, Presiding

1:30 117. Properties of water in micellar solutions:Results from computer simulations. M. L. Berkowitz, S. Senapati, C. D. Bruce, L. Perera

2:10 118. Simulations of Selectivity and Permeation in Channels. D. Henderson, D. Boda, D. Busath

2:50 119. Energy Transfer and Chemical Reaction Dynamics at Interfaces. W. L. Hase

3:30 Intermission.

3:45 120. Solvation and ionization stages of HCl adsorbate on ice nanocrystals. V. Buch, J. P. Devlin, J. Sadlej, N. Uras-Aytemiz

4:25 121. An inhomogeneous model of protein dielectric properties:Intrinsic polarizabilities of amino acids. X. Song

4:45 122. Vibrational relaxation at liquid interfaces. I. Benjamin

TUESDAY AFTERNOON
Section D: Unknown Site
Unknown Room

QSAR in the brave new world of structural biology, genomics, combichem, and high-throughput screening

Applications

Cosponsored with Division of Chemical Information, and Division of Medicinal Chemistry
R. D. Clark and Y. C. Martin, Organizer

1:30 123. QSAR studies for Estrogen receptor PET tracers. D. E. Reichert, P. Wolohan

2:15 124. Chain melting temperature estimation for phosphatidylcholines by quantum mechanically derived QSPR. A. J. Holder, D. A. White, D. M. Yourtee, A. G. Glaros, R. Smith

2:45 125. Classification of HIV Protease inhibitors and prediction of their antiviral potency from molecular structure. S. J. Patankar, P. C. Jurs

3:15 Intermission.

3:30 126. Development of QSAR and classification models to predict inhibition and selectivity of DHFR inhibitors. B. E. Mattioni, P. C. Jurs

4:00 127. New developments in PEST shape/property hybrid descriptors. C. M. Breneman, N. Sukumar, C. M. Sundling, L. Shen, B. Jiang, B. Katt, M. Song, H. Zhang, M. J. Embrechts

TUESDAY EVENING
Unknown Site
Unknown Room

Computers in Chemistry Posters


R. A. Wheeler and W. D. Cornell, Organizer

7:00 - 9:00

128. Systematic comparison of density functionals. X. Wang, A. Lowe, Q. Wang, J. Briggle, A. K. Wilson

129. Ab initio studies of the structure and bonding of sulfur ylides. J. M. Standard, T. K. Johnson, B. A. Copack

130. 2-Aminoethoxydiphenyl borate, a computational and experimental study M. A. Collins, T. A. Holme

131. Mechanistic Details of Aldehyde Dehydrogenase Chemistry from MM and QM/MM Simulations. T. Wymore, M. J. Field, D. Deerfield II, H. B. Nicholas Jr., J. Hempel

132. Models of bis(oxazoline)-Cu(II) complexes upon Diels-Alder reactions. J. DeChancie, O. Acevedo, J. D. Evanseck

133. Reactions of metal atoms with carbonyl compounds: Comparisons of theory and experiment. C. A. Bayse

134. Ab Initio Direct Dynamics Simulation of CH3CH2F ® CH2=CH2 + HF Unimolecular Dissociation: A Case Study to Compare Wigner and Quasicalssical Initial Condition Sampling Methods. L. Sun, W. L. Hase

135. Direct Dynamics Simulation of Protonated Diglycine Surface Induced Dissociation. Y. Wang, W. L. Hase

136. Quantum-mechanical reaction rate and vibrational energy relaxation rate constants from Centroid Molecular Dynamics (CMD) simulations. Q. Shi, E. Geva

137. Theoretical Studies of the Collision-Induced Dissociation of Metal Clusters. P. Larrégaray, G. Peslherbe

138. Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations. A. Magistrato, U. Röthlisberger, M. L. Klein

139. Bridged binuclear metal motif: General features through simple Mg(II) and Zn(II) models. P. Munih, M. Karplus, G. A. Petsko, D. Ringe

140. Molecular dynamics simulations of a small protein in aqueous solvent using a fluctuating charge forcefield. S. A. Patel, A. D. MacKerell Jr., C. L. Brooks III

141. Molecular modeling of NAALADase/PMSA inhibitors. D. Wang, O. Wiest, P. Helquist, M. Miller, M. Tenniswood

142. GTP-binding and association of the Escherichia coli signal recognition particle protein, Ffh, and its receptor, FtsY K. M. Elkins, I. Sinning, R. C. Wade

143. Impact of lipid structure and dynamics upon laser-induced fluorescence detection and separation. A. Loccisano, J. D. Evanseck, M. Johnson

144. Structure Based InhA Inhibitor Design Aided by OWFEG. G. Cui, D. Marin, P. Tonge, C. Simmerling

145. The Determination of pKa's in Proteins. R. R. Abd El-Rahman, J. D. Madura, C. T. Dameron

146. Probing the link between catalytic rate and enzyme dynamics in the hydride transfer reaction catalyzed by dihydrofolate reductase. I. F. Thorpe, C. L. Brooks III

147. Finding base-pairs and helical regions in nucleic acid structures. X. Lu, Y. Xin, W. K. Olson

148. Locating the experimental structure of a nonhelical nucleic acid by combined locally enhanced sampling and continuum electrostatics approach. X. Cheng, C. Simmerling

149. Molecular dynamics simulation and free energy analysis of polycyclic aromatic carcinogen-damaged DNA: Accurate representation and new insights. S. Yan, M. Wu, N. E. Geacintov, S. Broyde

150. Probing the mechanism of base flipping in DNA via Potential of Mean Force calculations. N. Huang, N. K. Banavali, A. D. MacKerell Jr.

151. Molecular dynamics simulations on the wild-type human transthyretin and its variants. M. Yang, M. Lei, S. Huo

152. Folding and refolding simulations of beta-hairpin peptides in explicit solvent. H. Lei, P. E. Smith

153. Application of simplicial neighborhood analysis of protein packing (SNAPP) to binding proteins that undergo conformational change. D. B. Sherman, S. Zhang, J. B. Pitner, A. Tropsha

154. A comparison of the Low Mode and Monte Carlo conformational search methods. J. Pratt, C. Parish

155. Comparing the conformational behavior of a series of enantiomeric cyclic urea HIV-1 inhibitors. K. Schram, C. Parish

156. Molecular modeling and conformational analysis of polyazamacrolides. E. Smith, C. Parish

157. Comparing the conformational flexibility of HIV-1 inhibitors. J. James, J. Pratt, K. Schram, C. Parish

158. Automating the prediction of enzyme active sites from structure alone in THEMATICS. R. P. Futrelle, R. J. Williams, W. Tong, M. J. Ondrechen

159. Computational approaches for predicting androgenic activity: homology modeling of the androgen receptor and calculation of ligand binding affinities. A. Ni, S. Yu, R. K. DeLisle, W. J. Welsh

160. Computational studies of raloxifene (Evista) derivatives: 3D-QSAR/CoMFA models and binding energy calculation as a guide for selective estrogen receptor modulators (SERMs). S. Yu, D. Derington, W. Welsh

161. Computational study of cyclooxygenase inhibitors: 3D-QSAR/CoMFA models for COX-1 and COX-2. A. Ni, S. Yu, W. Welsh

162. Docking of novel Melatonin ligands to homology models of MT1 and MT2. E. X. Esposito, T. Wymore, P. Li, J. D. Madura

163. Docking studies of a conformationally rigidified analog of L-778,123, a potent Farnesyltransferase inhibitor: Investigation of the effect of charge models on docking results I. Merino, Y. Pang

164. PfPK5 a novel kinase target for antimalarial drugs: protein homology modeling and in silico design of potent and selective inhibitors. S. Keenan, W. Welsh

165. Predicting biological activity of a set of compounds using machine learning algorithms. K. Nam, C. Honer, C. Schumacher, C. Berry, P. Marshall, W. Cornell

166. Rational computer-aided design of opioid analogues: 3D-QSAsR models for d, m, and k opioid receptors S. Yu, A. Nair, J. Duchek, W. Welsh

167. Rational design of beta-peptide inhibitors of p53-mdm2 interaction. H. Zhong, L. M. Sandvoss, H. A. Carlson

168. A theoretical investigation on the binding of HLA-A2-peptide complexes. T. G. Kucukkal, E. X. Esposito, J. R. Kovacs, S. P. Chamarthy, W. S. Meng, J. D. Evanseck

169. The docking and binding affinity calculations of TIMBO analogue inhibitors in HIV-1 RT. Z. Zhou, J. D. Madura

170. Use of Dock and PB in Reproducing the Binding Mode and Predicting the Binding Free Energies of Non-nucleoside Inhibitors to HIV-1 Reverse Transcriptase. Z. Zhou, J. Madura

171. Unusual binding of oligosaccharides in the active site cleft of family 18 chitinases. P. Dalal, N. N. Aronson Jr., M. F. Alexyev, L. Amable, B. A. Halloran, P. VanRoey, J. D. Madura

172. Novel methodologies in training set selection for pharmacophore modeling: a pharmacophore model of p38 MAP kinase inhibitors. S. Varma, R. Hoffmann

173. QSAR study of genotoxicity and cytotoxicity of a series of naphthoquinones. J. L. Roberts, J. C. Dearden, R. F. Bilton

174. Consideration of molecular weight during compound selection in virtual database screening. Y. Pan, A. D. MacKerell Jr.

175. OEChem. M. T. Stahl, A. G. Skillman, R. Sayle

176. PyOEChem. M. T. Stahl, R. A. Sayle, A. G. Skillman

177. Ptree-Based Approach to Mining Gene Expression Data. F. pan Sr., X. Hu, W. William

178. Application of fuzzy methods to the analysis of conformational spaces for organometallic moieties. D. White, M. A. Freeze II, A. M. Gillespie, G. R. Morello

179. Theoretical Study on the Gas-Chromatographic Elution of Compounds on Columns with Different Polarity. T. Kortvelyesi, K. Heberger, K. Nagy, M. Gorgenyi

180. CoMFA study of protonated methylphenidate phenyl-substituted analogs. K. M. Gilbert, M. Misra, R. A. Buono, C. A. Venanzi, M. M. Schweri, Q. Shi, H. M. Deutsch

181. 2-Dimensional conformationally sampled pharmacophore: A novel aproach to ligand based pharmacophore development applied to d opioid ligands. D. Bernard, A. Coop, A. D. MacKerell Jr.

182. New quantum indices for macromolecular characterization. J. Khandogin, D. York

183. Novel QSAR/QSPR methods for predicting the acute toxicity of organic compounds. B. Jiang, C. M. Breneman, N. Sukumar, M. J. Embrechts

184. Novel Use of Self-Organizing Feature Maps in QSAR Studies. A. J. Clauset, W. S. Caldwell, J. D. Schmitt

185. Pharmacophore identification and bioactivity prediction based on the TAE electronic conformation method. M. Song, C. M. Breneman, D. Zhuang, N. Sukumar

186. Prediction of glass transition temperatures for polymers using the TAE/RECON method. Q. Luo, N. Sukumar, C. M. Breneman, K. Bennett, M. J. Embrechts

187. QSAR analysis of fungal N-myristoyltransferase inhibitors: Correlation between enzyme inhibitory activity and interaction energies calculated by ab-initio molecular orbital methods. K. Morikami, K. Hasegawa, S. Sogabe, Y. Shiratori, H. Ebiike, K. Kawasaki, M. Masubuchi, T. Ohtsuka, K. Sakata, T. Fujii, Y. Aoki, N. Shimma

188. TACS (Targacept Active Conformation Search): a New Method for Predicting the Conformation of a Ligand Bound to its Protein Target. J. Klucik, A. J. Clauset, P. S. Hammond, R. Harris, W. S. Caldwell, J. D. Schmitt

189. Virtual high throughput screening of ion receptors. T. K. Firman, B. P. Hay

190. Application of Theoretical Linear Solvation Energy Relationships to Human Intestinal Absorption. D. R. Rakijian, T. Duong, G. R. Famini, L. Wilson, M. Payne

191. ™gLatent membrane permeability™h concept: QSAR analysis of inter- and intra-laboratorically variable Caco-2 cell permeability. F. Yamashita, S. Fujiwara, M. Hashida

192. Diffusive step method for determining the fully anisotropic rotational diffusion tensors of spin labels tethered to macromolecules. D. E. Budil, M. Micalizzi, L. Jiang, E. Darien, P. M. Gannett

193. Quantum chemical calculations of cadmium chemical shielding tensors in biologically relevant molecules. S. S. Kidambi, A. Ramamoorthy

194. Molecular dynamics studies on polymer cold crystallization from an oriented amorphous state. A. Koyama, T. Yamamoto, K. Fukao, Y. Miyamoto

195. Multicanonical Monte Carlo study of liquid-solid phase transition of argon. C. Muguruma, Y. Okamoto, M. Mikami

196. Large-scale simulations of clay-polymer nanocomposites using grand-canonical Monte Carlo and molecular dynamics approaches. P. Boulet, S. Stackhouse, P. V. Coveney

197. An efficient method for the direct calculation of the excess entropy using the average of acceptance ratios. S. D. Hong, D. Jang

198. A new hydrogen bonding paradigm: Differing electrical interactions in C-HŠŠŠO and O-HŠŠŠO hydrogen bonds of formic acid. W. Qian, S. Krimm

199. Theoretical Applications of Chemical and Physical CO2 Sequestration. T. J. Dick, P. Dalal, J. D. Madura

200. Elucidating the form of MgO-CH4 and CH4-CH4 interactions in the adsorbed phase. P. J. Stimac, R. J. Hinde, J. Z. Larese

201. Quantum chemical studies of the solvent decomposition in lithium-ion battery electrolyte. Y. Han, S. U. Lee, J. Jung

202. Interpreting brown dwarf atmospheric absorption spectra: The Na -- He dimer. T. C. Lillestolen, R. J. Hinde

203. Monte Carlo simulations for isotopic substutions in neutron studies. J. W. Mancillas

WEDNESDAY MORNING
Section A: Unknown Site
Unknown Room

Semi-empirical molecular orbital methods

Development of methods


A. J. Holder, Organizer

8:30 Introductory Remarks.

8:40 204. Semiempirical Calculation of Crystal Structures. J. J. P. Stewart

9:20 205. Semiempirical quantum chemistry: Where we are and where we are going. K. M. Merz Jr.

10:00 206. Semi-empirical parameters for transition metals. W. J. Hehre, J. Yu

10:40 Intermission.

10:55 207. Semi-empirical modeling of transition metal complexes. C. Buda, T. Cundari

11:35 208. Progress towards a "next generation" NDDO-based semiempirical technique. T. Clark, P. Winget, C. Selcuki, A. Horn, B. Martin

WEDNESDAY MORNING
Section B: Unknown Site
Unknown Room

Tautomerism and protonation state in the context of virtual screening

Session I


R. S. Pearlman, Organizer

8:55 Introductory Remarks.

9:00 209. Insight into the docking of metalloproteinases. X. Hu, W. H. Shelver

9:30 210. Protonation-induced stereoisomerism in tertiary amines: Application of QM-based molecular dynamics methods. P. S. Hammond, R. Car, R. Harris, W. S. Caldwell, J. D. Schmitt

10:00 Intermission.

10:15 211. Tautomerism of nucleobase derivatives and their score in virtual screening to thymidine kinase. P. Pospisil, P. Ballmer, G. Folkers, L. Scapozza

10:45 212. Generating pharmacophore queries and small molecule representations for Virtual Screening. E. K. Davies, C. J. Davies

WEDNESDAY MORNING
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Electronic structure

Cosponsored with Division of Physical Chemistry
L. X. Dang, G. K. Schenter, and B. Garrett, Organizer
G. K. Schenter, Presiding

8:00 213. Electronic structure and chemical potentials of molecules in spc/e water. R. M. Lynden-Bell, S. Murdock

8:40 214. Predicting Absolute Free Energies of Solvation for the Proton and the Hydroxide Ion. D. A. Dixon, D. F. Feller, C. Zhan, J. S. Francisco

9:20 215. Generalized Born continuum solvation models for protein structure prediction. R. A. Friesner

10:00 Intermission.

10:15 216. Towards ab Initio cavities for dielectric continuum solvation models. M. Dupuis, D. M. Camaioni, D. M. Chipman, J. Bentley

10:55 217. Charge flow and solvent dynamics in the photodissociation of molecular anions. R. Parson, N. Delaney, J. Faeder, M. Thompson

11:35 218. Continum and hybrid solvent models based on the finite-difference Poisson-Boltzmann method. R. Luo

WEDNESDAY MORNING
Section D: Unknown Site
Unknown Room

Computers in Chemistry General Contributions

Protein-Ligand Binding

R. A. Wheeler and W. D. Cornell, Organizer
J. D. Evanseck, Presiding

8:30 219. Evaluating protein-ligand interactions through flexible docking. T. Hurst

8:55 220. Affinity based high throughput screening of orphan targets: Practical solutions for removing promiscuous binders. K. M. Comess, M. J. Voorbach, M. L. Coen, H. Tang, L. Gao, X. Cheng, M. E. Schurdak, B. A. Beutel, D. J. Burns

9:20 221. Computational solvent mapping for the analysis of enzyme active sites. S. Vajda, S. Dennis, T. Kortvelyesi, M. Silberstein, K. Clodfelter

9:45 222. THEMATICS: Identification and characterization of active sites from structure alone. M. J. Ondrechen, J. G. Clifton, D. Ringe

10:10 Intermission.

10:25 223. Identification of a second binding site in the Estrogen Receptor. W. P. van Hoorn

10:50 224. Supramolecular transport of retinol and fenretinide: implications in breast cancer. A. M. Waligorski, J. D. Evanseck

11:15 225. QM and mixed QM/MM simulations of model nerve agents with acetylcholinesterase. J. B. Wright, M. M. Hurley, G. Lushington, W. E. White, J. A. Morrill

Chemometrics in Food Research

Introduction & EDA

Cosponsored with Division of Agricultural & Food Chemistry
See Page X

Combinatorial Chemistry Informatics

I

Cosponsored with Division of Chemical Information
See Page X

Using Computer-based Technologies to Effect Student Learning

Cosponsored with Division of Chemical Education
See Page X

WEDNESDAY AFTERNOON
Section A: Unknown Site
Unknown Room

Semi-empirical molecular orbital methods

General applications


A. J. Holder, Organizer

1:30 Introductory Remarks.

1:35 226. Volume change studies using quantum mechanically derived QSPR. A. J. Holder, D. A. White, R. Smith, C. C. Chappelow, C. Pinzino, J. D. Eick, J. A. Morrill

2:00 227. Topologically interesting molecules with only one side. M. M. Francl, D. Kalyani

2:25 228. Model for solubility parameter predictions derived by QSPR. A. J. Holder, J. D. Eick, J. E. Code, C. C. Chappelow

2:50 229. Semi-Empirical Calculations of Rod-Like Dinuclear Ruthenium Complexes for Dye Sensitized Photovoltaic Applications. J. Walker, L. Samuelson, R. Mosurkal, J. Kumar

3:15 Intermission.

3:30 230. Semiempirical study of the mechanism of cationic homopolymerization and copolymerization of monomer systems. A. J. Holder, M. D. Miller, J. D. Eick, C. C. Chappelow

3:55 231. Semiempirical calculations of reactive surfaces for twisted intramolecular charge transfer (TICT). M. Maroncelli, W. Song

WEDNESDAY AFTERNOON
Section B: Unknown Site
Unknown Room

Tautomerism and protonation state in the context of virtual screening

Session II


R. S. Pearlman, Organizer

1:25 Introductory Remarks.

1:30 232. ProtoPlex: User-control over tautomeric and protonation state. R. S. Pearlman, R. Khashan, D. Wong, R. Balducci

2:00 233. A Tautomer and Protonation Pre-Processor for Virtual Screening. J. Sadowski

2:30 234. To clean or not to clean? The question of appropriate structural representation in corporate databases M. J. Polley, J. T. Swanson, W. Homer, R. D. Clark

3:00 Intermission.

3:15 235. Automated database ionization. J. Klicic, M. Reboul

3:45 236. Hooked on protonics. R. Sayle, G. Skillman

4:15 Panel Discussion.

WEDNESDAY AFTERNOON
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Direct dynamics

Cosponsored with Division of Physical Chemistry
L. X. Dang, G. K. Schenter, and B. Garrett, Organizer
D. A. Dixon, Presiding

1:30 237. Ab-initio simulations of simple aqueous solutions. G. Galli, E. R. Schwegler, J. C. Grossman

2:10 238. Ab Initio Molecular Dynamics Studies of Ion-water Interactions. D. J. Tobias, I. W. Kuo, C. J. Mundy

2:50 239. Treating manybody dispersion and polarization within a unified formalism. G. Martyna, T. Whitfield

3:30 Intermission.

3:45 240. First principles study of aqueous hydroxide solutions. B. Chen, I. Ivanov, M. L. Klein

4:25 241. Rapid calculation of free energy and solution structure with high level ab initio models of solute-water interactions. W. Liu, R. H. Wood, D. J. Doren

4:45 242. Ab initio molecular dynamics via a novel combination of discrete variable representations and plane wave basis sets. Y. Liu, M. E. Tuckerman

WEDNESDAY AFTERNOON
Section D: Unknown Site
Unknown Room

Chemometrics and chemoinformatics

Session I

Cosponsored with Division of Agricultural & Food Chemistry, Division of Analytical Chemistry, and Division of Chemical Information
B. Lavine, Organizer

1:30 243. Chemometrics: Past, Present, and Future B. K. Lavine, J. Workman Jr.

2:10 244. Transferring and Improving the Robustness of Multivariate Calibrations. S. D. Brown, H. Tan, R. Feudale, T. Myles

2:50 245. Application of Modified Alternating Least-Squares (MALS) Regression to Spectroscopic Image Analysis. T. M. Hancewicz, S. L. Zhang, P. Hopke, J. -. Wang

3:30 246. Chemometric tools in bioinformatics. A. Berglund, F. Pettersson

4:10 247. Mapping protein energy landscapes by chemometric methods. J. D. Evanseck, B. G. Schulze

Chemometrics in Food Research

Pattern Recognition

Cosponsored with Division of Agricultural & Food Chemistry
See Page X

Combinatorial Chemistry Informatics

II

Cosponsored with Division of Chemical Information
See Page X

Data Warehousing

Cosponsored with Division of Chemical Information
See Page X

Using Computer-based Technologies to Effect Student Learning

Meeting 2

Cosponsored with Division of Chemical Education
See Page X

THURSDAY MORNING
Section A: Unknown Site
Unknown Room

Semi-empirical molecular orbital methods

Application to biological systems


A. J. Holder, Organizer

8:30 Introductory Remarks.

8:35 248. Natural bond orbital evaluation of AM1-predicted C-H O hydrogen bonds in dimers of 1,5,7,11-tetraoxaspiro[5.5]undecane A. J. Holder, C. D. Harris

9:00 249. The use of semiempirical methods for conformational studies of novel angiogensis inhibitors. J. P. Bowen, S. Furness, T. P. Robinson, T. Ehlers, R. Hubbard IV, C. Fowler, J. L. Arbiser, D. Goldsmith

9:25 250. QSAR model from semiempirical methods to predict induction of the CYP1A1 gene. A. J. Holder, K. M. Andreasen, D. M. Yourtee, J. D. Eick, C. C. Chappelow

9:50 Intermission.

10:05 251. New semiempirical quantum methods for biological reactivity. D. M. York

10:30 252. New Semiempirical Method for fast and accurate protein modeling. N. Anikine, V. Bugaenko, V. Bobrikov, A. Andreyev, V. M. Anisimov

10:55 253. Quantum mechanically derived QSARs for reversible inhibitors of acetylcholinesterase. J. A. Morrill, J. B. Wright, M. M. Hurley, W. E. White

THURSDAY MORNING
Section B: Unknown Site
Unknown Room

Chemometrics and chemoinformatics

Session II

Cosponsored with Division of Agricultural & Food Chemistry, Division of Analytical Chemistry, and Division of Chemical Information
B. Lavine, Organizer

8:30 254. Prediction of protein retention times in anion exchange chromatography systems using support vector machine regression. M. Song, J. Bi, C. M. Breneman, N. Tugcu, N. Sukumar, K. P. Bennett, S. M. Cramer

9:10 255. On the effectiveness of bootstrap aggregation for constructing neural network ensembles for QSAR and QSPR. D. K. Agrafiotis, W. Cedeno, V. S. Lobanov

9:50 256. Optimization of MDL substructure search keys for the prediction of activity and toxicity. D. R. Henry, J. L. Durant Jr.

10:30 257. Asymmetric Clustering of Chemical Datasets: An Investigation. J. D. MacCuish, N. E. MacCuish

11:10 258. Genetic algorithms for developing structure-activity correlations in large pharmaceutical and olfactory databases. B. K. Lavine, C. E. Davidson, C. Breneman, W. Kaat

THURSDAY MORNING
Section C: Unknown Site
Unknown Room

Classical and quantum statistical mechanics studies of solvation

Statistical thermodynamics

Cosponsored with Division of Physical Chemistry
L. X. Dang, G. K. Schenter, and B. Garrett, Organizer
L. R. Corrales, Presiding

8:00 259. Solvation in microheterogeneous fluids. J. I. Siepmann, B. Chen, C. D. Wick, J. M. Stubbs, L. Sun

8:40 260. Good + bad = bad: Forward and reverse FEP calculations should not be averaged. D. A. Kofke, N. Lu

9:20 261. Parallel tempering Monte Carlo simulations of (H2O)n, (H2O)n+, and (CO2)n clusters K. D. Jordan

10:00 Intermission.

10:15 262. Solvation thermodynamics of small ionic water clusters relevant to nucleation. S. M. Kathmann, G. K. Schenter, B. C. Garrett

10:55 263. Novel phase behavior of water inside nanotube and slit nanopore. X. C. Zeng, K. Koga, G. T. Gao, H. Tanaka

11:35 264. Hydration free energies and entropies of water in protein interiors. S. Rick, L. R. Olano

THURSDAY MORNING
Section D: Unknown Site
Unknown Room

Computers in Chemistry General Contributions

Biochemistry


R. A. Wheeler and W. D. Cornell, Organizer
C. A. Parish, Presiding

8:30 265. Effect of ion binding on the conformational dynamics of calmodulin. Y. Y. Sham, R. Zhou, F. Suits, R. Germain

8:55 266. Direct observation of the folding and unfolding of a b-hairpin in explicit water through computer simulation. X. Wu, S. Wang, B. R. Brooks

9:20 267. Computational structural proteomics: Guiding mutagenesis experiments with rigid body dynamics and B-splines. R. E. Gillilan, L. You, T. Huffaker

9:45 Intermission.

10:00 268. High-Throughput Data Analysis. D. Rogers

10:25 269. Computational design of biomimetic materials. B. Chen, R. J. Doerksen, M. L. Klein

10:50 270. Structural basis for the resistance of oligonucleotides containing NNK-induced O6-[4-oxo-4-(3pyridyl)butyl]guanine adducts to 3‚®5‚ exonucleases. M. Seetharaman, A. Ogdie, S. Park, D. M. Ferguson, N. Tretyakova

11:15 271. Adaptive wavelet thresholding for denoising DNA microarrays. C. S. Uehara, A. H. Spexet, I. A. Kakadiaris

Using Computer-based Technologies to Effect Student Learning

Meeting 3

Cosponsored with Division of Chemical Education
See Page X

Managing Genomic Information

Cosponsored with Division of Chemical Information
See Page X

Chemometrics in Food Research

Designs & Models

Cosponsored with Division of Agricultural & Food Chemistry
See Page X

THURSDAY MORNING
Section A: Unknown Site
Unknown Room

Computers in Chemistry General Contributions

R. Wheeler and W. D. Cornell, Organizer

1:30 272. Summation approximants: An easy way to improve the accuracy of ab initio quantum chemistry. D. Z. Goodson

1:50 273. Efficient parallelization of SCF and DFT analytic second derivatives. T. L. Windus, E. Apra, R. J. Harrison, B. G. Johnson

2:10 274. Intermolecular and Intramolecular Energy Transfer in Ne-atom Collisions with a n-Hexylthiolate Self-Assembled Monolayer (SAM). T. Yan, W. L. Hase

2:30 275. Computer-aided construction of pressure-dependent reaction networks for large, gas-phase chemical mechanisms D. M. Matheu, W. H. Green Jr., J. M. Grenda

2:50 276. Functionality Mapping as a Method to Identify Stereocontrol Elements for Asymmetric Reactions. M. Panda, M. C. Kozlowski

3:10 277. An algorithm for conformational sampling using distance constraints. H. Xu, D. Agrafiotis

THURSDAY MORNING
Section B: Unknown Site
Unknown Room

Chemometrics and chemoinformatics

Session III

Cosponsored with Division of Agricultural & Food Chemistry, Division of Analytical Chemistry, and Division of Chemical Information
B. Lavine, Organizer

1:30 278. Machine learning models for highly-multidimensional molecular descriptors. J. Yu, W. Mydlowec

2:10 279. SARstep: A novel conceptual framework for QSAR. L. W. Herman, D. Clemens, A. Caracoti

2:50 280. From decision tree to decision forest Ų a novel chemometrics approach for QSAR study. W. Tong, H. Hong, H. Fang, Q. Xie, R. Perkins

3:30 281. Early prediction of bioavailability by Adaptive Fuzzy Partitioning (AFP). M. Pintore, N. Piclin, H. van de Waterbeemd, J. R. Chretien

4:10 282. On the effectiveness of bootstrap aggregation for constructing neural network ensembles for QSAR and QSPR. D. K. Agrafiotis, S. Izrailev, W. Cedeno

THURSDAY MORNING
Section C: Unknown Site
Unknown Room

Computers in Chemistry General Contributions

Applications of Quantum Chemistry


R. A. Wheeler and W. D. Cornell, Organizer
T. R. Cundari, Presiding

1:00 283. Novel method of Ab Initio evaluation of the pseudo Jahn-Teller effect. I. B. Bersuker, N. Balabanov, D. Pekker, J. E. Boggs

1:25 284. b-X elimination in Ta(H)2(OH)3: A density functional theory study. C. D. Taylor, T. R. Cundari

1:50 285. DFT and ONIOM modeling of the Suzuki cross-coupling reaction, Pd vs. Ni Y. Zhao, T. Cundari

2:15 286. Computational study of solvolysis reactions using the explicit solvent model. J. Mareda, J. Fuchs, M. Rizzello

2:40 287. Interaction model for functional groups using properties found in quantum calculations. S. G. Arturo, D. E. Knox

3:05 Intermission.

3:15 288. Predictive modeling of chemical reactions. L. J. Soltzberg, N. E. Lee, A. Honda, M. Sanford, M. Sekoni

3:40 289. Polarization and dynamics of water and Schiff Base within bacteriorhodopsin. I. W. Kuo, C. J. Mundy, D. J. Tobias

4:05 290. Theoretical investigation of the structure and vibrational frequencies of homogeneous and heterogeneous clusters of HPLC solvents: Water, methanol, and acetonitrile J. M. Craig, D. D. Shillady, S. C. Rutan, S. S. Hunnicutt, E. Bezemer

4:30 291. Intermolecular potentials for gas hydrates obtained from ab initio quantum mechanics. J. B. Klauda, S. I. Sandler




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