|
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| From: |
George R Famini <grfamini -AatT- cbdcom.apgea.army.mil> |
| Date: |
Wed, 18 Jan 95 19:52:06 EST |
| Subject: |
COMP Program for the Anaheim ACS Meeting |
Enclosed is the COMP Program for the Anaheim ACS Meeting (April 2-6).
The preliminary program, hotel information, registration forms and
sympoisa times are due out in next week's (I think) C&E News. The
final program (included here) will not be printed until the beginning of
March. So, in case anyone is "on the fence" about attending the
COMP symposia in Anaheim, I hope this agenda will sway you.
George R. Famini
COMP Program Chair
COMP Prepared on 01/18/
95
Division of Computers In
Chemistry
G. R. Famini, Program
Chairperson
D. A. Smith, Chairperson
COSPONSORED SYMPOSIA:
CARB: Conformational
Analysis
PHYS: Applications of
Density Functional Theory
CINF: Molecular Modeling
for the Bench Chemist
CINF: Electronic Notebooks
OTHER SYMPOSIA OF INTEREST:
PHYS: Density Functional
Theory in Chemistry
ORGN: Combinatorial
Synthesis
SOCIAL EVENTS:
Tues Eve
SUNDAY MORNING
Section A
Combinatorial Synthesis
D. C. Spellmeyer, Organizer, Presiding
9:00 1. Analyzing Molecular
Diversity in Terms of
Structure and Derived
Properties. J. B. Dunbar,
N. E. Shemetulskis, D. W.
Moreland, B. W. Dunbar
9:35 2. Chacterizing
Molecular Diversity of
Molecular Populations. W.
T. Wipke, R. Koehler
10:10 3. Similarity and
Cluster analysis Applied
to Molecular Diversity. R.
D. Brown, M. G. Bures, Y.
C. Martin
10:45 4. Comparison of
Biological and
Physicochemical
Measurements of Chemical
Diversity. H. O. Villar,
R. G. A. Bone
11:20 5. Recuresive Searches
of Sequence Space. D. C.
Youvan
11:55 6. Search Strategies
for Applied Molecular
Evolution. S. A. Kauffman,
W. G. Macready
Section B
Conformational Analysis
G. R. Famini, Organizer
J. J. Urban, Organizer, Presiding
9:00Introductory Remarks
9:05 7. The Use of the
Stochastic Method to
Search for All the
COnformers of Flexible
Molecules. M. Saunders
9:35 8. Protein Folding
Potential Functions.
Gordon M. Crippen
10:05 9. Conformational
Analysis Using Distance
Geometry Methods. D. C.
Spellmeyer, A. K. Wong, E.
J. Martin, J. M. Blaney
10:35 10. Multisearch, an
Integrated System of
Systematic Search Tools.
D. D. Beusen, R. A.
Dammkoehler
11:05 11. WIZARD - Past,
Present and Future. D. P.
Dolata, A. L. Parrill, M.
T. Stahl, W. P. Walters
11:35 12. Progress Towards a
Systematic Survey of
Available Conformational
Searching Methods. A. M.
Treasurywala, E.P. Jaeger,
A.K. Ghose, P.J.
Kowalczyk, L.A.
Castponguay, A.M.
Mathiowetz, M. Lawless,
R.S. Judson
SUNDAY AFTERNOON
Section A
Application of Parallel
Computing to Computational
Chemistry
T. R. Mattson, Organizer, Presiding
2:00Introductory Remarks
2:10 13. Applications of
Parallel Computing in
Inorganic Chemistry: d
and f Block Metals. M. T.
Benson, T. R. Cundari
2:40 14. Object Oriented
Quantum Chemistry Programs
ofr Parallel Computers. M.
E. Colvin, C. L. Janssen,
E. T. Seidl, I. B.
Nielson
3:10Intermission
3:30 15. A Full-CI Algorithm
on Cray T3D. S.
Evangelisti
4:00 16. Parallel Direct
MCSCF. A. T. Wong, R. J.
Harrison
4:30 17. Large-Scale
Correlated Electronic
Structure Calculations:
The MBPT(2) Method. D. E.
Bernholdt, R. J. Harrison
Section B
Conformational Analysis
R. A. Kumpf, Presiding
2:00 18. Conformational
Preferences in Linear
Peptides. D. Bashford, D.
A. Case
2:30 19. Conformational
Analysis of Proteins: A
Functional Perspective. M.
N. Liebman
3:00 20. Beyond Met-
Enkephalin. B. T. Luke
3:30 21. Fitness Function
Requirements for Accurate
Tertiary Structure. S. M.
LeGrand, D. Eisenberg, K.
M. Merz
4:00 22. Conformational and
Chemical Free Energy
Calculations: New Methods
and Applications. C. L.
Brooks
4:30 23. Conformational
Sampling of Chains in
Lipid Membranes. B. J.
Hardy
Section C
Density Functional Theory in
Chemistry
K. D. Jordan, Presiding
R. B. Ross, Organizer
T. Ziegler, Organizer
1:30 24. Density Functional
Theory Studies on Large
Beryllium Clusters. R. B.
Ross, S. Tang, A. J.
Freeman, W. Kern
2:10 25. Exploring the
Potential Energy Surfaces
Generated by DFT. T.
Ziegler
2:50 26. Density Functional
Approaches for Molecular
and Materials Design. E.
Wimmer
3:30Break
3:45 27. Elements of a Fast
Density Functional Method.
J. Harris
4:25 28. On the Interactions
of Polysulfide Molecules
with a Cu2O Surface. A.
Chaka, X.-P. Li, J.
Harris
MONDAY MORNING
Section A
Combinatorial Synthesis
D. C. Spellmeyer, Presiding
9:00 29. Enriching
Combinatorial Libraries
with Features of Known
Drugs. S. M. Muskal
9:35 30. Selection of
Informative Screening
Libraries. J. Greene, A.
Smellie, S. Teig
10:10 31. Tools for Library
Design. G. Lauri
10:45 32. Measuring
Diversity: Experimental
Design of Combinatorial
Libraries for Drug
Discovery. E. J. Martin,
J. M. Blaney, M. Siani, D.
C. Spellmeyer
11:20 33. An Algorithm for
the Selection of Building
Blocks for Maximum
Chemical Diversity. S. R.
Wilson, A. Podosenin, E.
Chin, R. A. Murphy
11:55 34. Design of Libraries
Based on tthe Binding
Site: The Merging of De
Novo Design and
Combinatorial Chemistry.
D. Van Vliet, M. H.
Lambert, F. K. Brown
Section B
Conformational Analysis
A. M. Treasurywala, Presiding
9:00 35. Conformational
Searching. H.A. Scheraga
9:30 36. Strategies for
Conformational Searching
of Gas Phase, in Solution
and in Enzyme Binding
Sites. W. C. Guida
10:00 37. Advanced Methods
for Macromolecular
Simulation. B. Brooks
10:30 38. Predictions of
protein Backbone Bond
Distances and Angles From
First Principles. Lothar
Shafer, Ming Cao, Jane
Meadows
11:00 39. New Insights into
the Multiple Minima
Problem Associated wiht
the Conformational Space
of Peptides. N. B.
Centeno, J. J. Perez
11:30 40. Conformational
Sensitivity Analysis of
FKBP-FK506/Rapamycin
Complexes. R. G. Susnow,
N. Senko, T. Ocain
Section C
Density Functional Theory in
Chemistry
R. B. Ross, Organizer
A. Chaka, Presiding
8:30 41. Density Functional
Calculations of Radicals
and Diradicals. The Agony
and the Ectasy. C. J.
Cramer, M. H. Lim, B. A.
Smith, J. W. Storer, S. E.
Worthington
9:10 42. DFT for "Open"
Compounds: From Molecules
to Surfaces and Solids. B.
Delley
9:50 43. Chemical Reactions
on the Si(100)2x1 Surface.
K. D. Jordan, P.
Nachtigall
10:30Break
10:45 44. Nitrosyl and
Carbonyl Complexes of
Copper as Models of NO and
CO Adsorbtion in Copper
Zeolites. W. F. Schneider,
K. C. Hass, R. Ramprasad
11:25 45. A Density
Functional Study of
Nitrosyl Insertion into
the Cobalt-Carbon Bond in
Cobalt Cyclopentadienyl
Complexes. A. Koures
MONDAY AFTERNOON
Section A
Application of Parallel
Computing to Computational
Chemistry
T. L. Windus, Presiding
2:00 46. Implementation of a
Distributed Data Version
DFT Code. E. Apra, J. A.
Nichols, H. L. Taylor
2:30 47. Density Functional
Applications in Parallel
on The Cray T3D. E. A.
Stahlberg, G. Fitzgerald,
M. S. Stave
3:00 48. Parallel
Eigensolvers for Chemistry
Applications. S. M. Huss-
Lederman, A. Tsao, T.
Turnbull, C. Bischof
3:30Break
3:45 49. GROMACS: A
Softward Package and a
Parallel Computer for
Molecular Dynamics. R. van
Drunen, D. van der Spoel,
H. J. C. Berendsen
4:15 50. Parallel Methods
for Schroedinger Equations
Using Domain Decomposition
Methods and the Wavelet-
Capacitance Matrix. N.
Anupindi, J. Weiss
4:45 51. Cellular Automation
Modelling of Very High
Molecular Weight
Macromolecules Using
Parallel Computing
Architectures:
Application to
Libnification. B. Tao, C.
Lim
Section B
Conformational Analysis
G. R. Famini, Presiding
2:00 52. Handling
Stereoelectronic and
Solvation Effects in
Conformational Analysis.
C. J. Cramer
2:30 53. Solvent Effects on
Conformational and
Tautomeric Equilbria - A
Monte Carlo Simulation
Study. J. Gao
3:00 54. Conformational Free
Energies From Simulation.
W. C. Still, D. Q.
McDonald
3:30 55. Steric and
Stereoelectronic Effects
in Conformational Analysis
by Molecular Fragment
Analysis. H. Sendorowitz,
B. Fuchs
4:00 56. Ab Initio
Conformational Analysis
and Continuum Model
Studies of Fluorinated
Dimethyl Ethers. R.A.
Buono, C.A. Venanzi, R.J
Zauhar
Section C
Molecular Modeling for the
Bench Chemist
A. Shah, Organizer, Presiding
2:00Introductory Remarks:
Resources for Bench
Chemists: A. Shah
2:20 57. Is Desk-Top
Molecular Modeling a
Practical Tool for
Industrial Medicinal
Chemists? Y. C. Martin
2:50 58. Pitfalls in
Molecular Modeling for
Bench Chemists. D. P.
Dolata
3:20Break
3:40 59. Molecular Modeling:
A Synthetic Organic
Chemist's Perspective. E.
A. Mash Jr.
4:10 60. Analysis of Protein
Structure and Function: A
Bench to Computer Link
Based on FTIR
Spectroscopy. R. Dukor, I.
K. Reddy, M. N. Liebman
MONDAY EVENING
Sci-Mix
Posters for Symposia on DFT
in Chemistry and
Conformational Analysis
G. R. Famini, Presiding
7:0010:00
61. A Comparison of Density
Functional Theory With Ab
Initio Methods for First
Row Transition Metals. A.
Ricca, C. W. Bauschlicher
62. A Density Functional
Theoretical Study of
Hydrogen Abstraction. N.
Tretyakova, L. J.
Bartolotti, J. D.
McKinney, C. L. Waller
63. Molecular Energies and
Geometries from Density
Functional Theory:
Exploring the Basis Limits
of the Kohn-Sham Equation
Using Several Density
Functionals. A. Scheiner,
J. Baker, J. Andzelm
64. Parallel Implementation
of Analytic Second
Derivatives for DFT. G.
Fitzgerald, E. A.
Stahlberg, M. S. Stave, A.
Komornicki
65. Application of DFT to
Transition States. J. L.
Durant
66. DFT Study of CO
Adsorbed on a Cr(110)
Surface. B. L. Hammond
67. Density Functional
Description of CO on
Copper. S. P. Lewis, A. M.
Rappe
68. A Hybrid Divide-and-
Conquer DFT/Molecular
Mechanics to Study Enzyme
Reaction Mechanisms. S.
Panigrahy, P. A. Bash
69. Amino/Aromatic
Interactions in
Angiotensin II Type 1
Receptor Are Essential for
Receptor-Ligand Binding.
Density Functional
Studies. Y. Inoue, S.
Sugio, Y. Yamano, K.
Ohyama, T. Inagami, A.
Scheiner, M. Wrinn, J.
Andzelm, N. Nakamura
70. Geometries and
Vibrational Spectra of
Pyran and 2,4-
Pentadienals: A Density
Functional and Hartree-
Fock Study. Z. Wang, P. N.
Day, R. Pachter
71. Ab Initio Analysis of
the Conformations of
Lewisite Using Effective
Core Potentials. R. L. von
Tersch, J. J. Urban
72. Exploring
Conformational Space of
Modified Vanomyacin Lignad
Complexes. Mary M. Mader,
G. Lauri
73. Alignment Rules for
Conformationally Flexible
Molecules. C. L. Waller,
J. D. McKinney
74. Conformational Analysis
of Cyclic Peptides with 1D
1H-NMR Data. A. M. Sefler,
G. Lauri, P. A. Bartlett
75. Modeling the pi-Facial
Stereoselectivity of the
Diels-Alder Cycloaddition
Reastion. Synthesis of
the Taxane Skeleton. L. D.
Burke, K. J. Shea, M. M.
Stec, N. Reed
76. Evaluation of WIZARD
III, a New Automatic 3D
Model Building and
Conformational Search
Program Using a Benchmark
Set of Structures Taken
From the Cambridge
Structural Database. M. T.
Stahl, W. P. Walters, A.
L. Parril, E. A. Mash Jr.,
D. P. Dolata
77. Conformational Search
Strategies for Peptides
Using Genetic Algorithms.
H. L. Daigler, C. L.
Brooks
78. Docking Flexible
Molecules into 3 Proteins
by Genetic Algorithms. E.
P. Jaeger, R.S. Judson, A.
M. Treasurywala
79. Optimization of Scheme
for Estimation of Donor
and Acceptor Centers in
Polar Organic Molecules
Using Genetic Algorithms.
D. E. Lushnikov
80. Using Theoretical
Descriptors in
Quantitative Structure
Activity Relationships:
Chromatographic Cpacity
Factors for Energetic
Materials. A. H. Lowrey,
G. R. Famini
81. Application of Genetic
Methods to Substructure
Searches. B. T. Luke
TUESDAY MORNING
Section A
Molecular Modeling for the
Bench Chemist
A. Shah, Presiding
9:00 82. Automated
Pharmacophore
Identification, De Novo
Ligand Design, 3-D
Database Searching and
Activity Prediction. E.
Vorpagel
9:30 83. Applications of
Molecular Modeling in
Medicinal and
Pharmaceutical Chemistry.
W. J. Welsh
10:00 84. Modeling Steric
Interactions: A
Challenge. R. Sauers
10:30Break
10:50 85. Computational
Technologies for Rational
Peptide Design. G. V.
Nikiforovich
11:20 86. Do Linear Peptides
Have Favorable Solution
Conformation? A Combined
NMR and Molecular Dynamics
Study of Analogs of
Deltorphin I. M. D.
Shenderovich, X. Qian, K.
E. Kover, V. J. Hruby
Section B
Computers in Chemistry Award
Symposium Honoring Peter
Kollman (Sponsored by Digital
Equipment Corporation)
F. K. Brown, Organizer, Presiding
9:00Introductory Remarks: F.
K. Brown
9:10Welcoming Remarks: P. A.
Kollman
9:20 87. Three Dimensional
Models for Integral
Membrane Receptor
Proteins. C. DeWeese, J.
Penzotti, T. P. Lybrand
9:50 88. Modeling Unusual
Nucleic Acids with NAB and
AMBER. T. Macke, D. A.
Case
10:20 89. Mechanism of Action
of Antifusogenic and
Fusogenic Peptides. K. V.
Damodaran, K. M. Merz
10:50 90. Molecular Dynamics
SImulations of Peptides.
V. Daggett
11:20 91. When Can Molecular
Modeling be Trusted? A
Few Problems and
Successes. D. A. Pearlman,
P. A. Kollman, P.
Connelly
11:50 92. Award Address:
Computational Chemistry:
Where Has it Been and
Where is it Going? P. A.
Kollman
TUESDAY AFTERNOON
Section A
Genetic Algorithms in
Chemistry
B. T. Luke, Organizer, Presiding
2:00 93. An Overview of
Genetic Methods. B. T.
Luke
2:30 94. Determination of
Maximum Common Three-
Dimensional Substructures.
M. Wagener, J. Gasteiger
3:00 95. Field-Based
Molecular Similarity
Searching Using a Genetic
Algorithm. D. J. Wild, P.
Willett
3:30 96. Variations on the
GA Theme for Conformation
Searching. R.S. Judson, A.
M. Treasurywala, E.P.
Jaeger
4:00 97. An Extended Genetic
Algorithm. J. Ramasamy, A.
Bestavros, T. F. Smith
4:30 98. Conformational
Search Using a Parallel
Fast Messy GA with
Migration and Parallel
Selection. L. D. Merkle,
G. H. Gates, G. B. Lamont,
R. Pachter
Section B
Conformational Analysis
C.A. Venanzi, Presiding
2:00 99. On the Number of
Water Molecules Necessary
to Stabilize the Glycine
Zwitterion. J. H. Jensen,
M. S. Gordon
2:30 100. Consequences of
Disulfide Oxidation and
Reduction on the
Conformational Profile of
N-Acetyl-l-Cysteinyl-l-
Cysteine N-Methyl Amide.
R. A. Kumpf, D. A.
Dougherty
3:00 101. The Role of
Conformational Equilibria
in Asymmetric Catalysis by
Metal Complexes. T. L.
Brown, D. White
3:30 102. Flexible Ligand
Docking WIthout Parameter
Adjustment Across Four
Ligand-Recetor Complexes.
X. Ajay
4:00 103. Modeling the
Puckering of Pyranoid and
Furanoid Rings with MM3.
M. K. Dowd, A. French
4:30 104. Treatment of Ligand
Flexibility in Docking and
De-Novo Design. H.J.
Boehm, G. Klebe
Section C
Molecular Modeling for the
Bench Chemist
M. Waldman, Presiding
2:00 105. Molecular
Similarity and Molecular
Alignment Applications in
Drug Discovery. M.
Waldman, H. Li
2:30 106. The Role of
Database Searching and
Desktop Information in
Drug Discovery. S. D.
Kahn
3:00Break
3:20 107. Receptor Surface
Models as a Guide to Drug
Discovery. M. A. Hahn
3:50 108. Using Hyperchem. G.
B. Hurst
4:20 109. Tailoring Hyperchem
to the Bench Chemist. N.
S. Ostland
TUESDAY EVENING
Poster Session: General
Poster Session
G. R. Famini, Organizer, Presiding
7:0010:00
110. Correlation of
Theoretical Descriptors
From Ab Initio and Semi-
Empirical Calculations
With the Rate of Reaction
Between Aryl 1-Methyl-4-
Nitro-5-Imidazolyl
Sulfones and Glutathione.
Roger A. Egolf, Fadi M.
Tahan
111. Applying Computer
Graphics for the Potential
Energy Surfaces of the
Model Reaction H + H2.
Sandor Kristyan
112. Partitional
Coefficients for Non-Toxic
De-Icer Compounds from
Quantum Mechanical
Calculations. S.
Trohalaki, R. Pachter
113. Computational Analysis
of Binding Affinity and
Neural Response at the L-
Alanine Receptor. T. J.
Venanzi, C.A. Venanzi, B.
P. Bryant
114. Stacked Ring Structures
of Water Clusters. J. O.
Jensen, J. L. Jensen, L.
A. Burke, P. N. Krishnan
115. Modeling and Design of
a Novel Class of Chiral
Coordination Complexes by
Molecular Mechanics and
Dynamics Methods. J. M.
Castagnetto, J. W. Canary
116. Transition State
Analogs for Mustard. W. E.
White, W. H. Donovan
117. Fast Calculation of
Electrostatic Potentials
of Proteins at All Points
in Space Based on
Distance-Dependent Atomic
Charges. B. Wang
118. [2,3] Sigmatropic
Rearrangement of Allylic
Nitroxide Sulfoxide by Ab
Initio Methods. B. S.
Jursic
119. Theoretical Study of
Suitability of S-
Methylthiophenium Ion as
Diene for Diels-Alder
Reactions. B. S. Jursic,
Z. Zdravkovski, S. L.
Whittenburg
120. Ab Initio Study of
Ethylene and Acrylonitrile
Addition to Thiophene. B.
S. Jursic, Z. Zdravkovski,
S. L. Whittenburg
121. AM1 Semiempirical Study
of Acetylenes
Cycloaddition Reaction
with Phospholes. B. W.
LeBlanc, B. S. Jursic
122. AM1 Semiempirical Study
of Benzo[b] and Benzo[c]
thiophenes as Dienes for
Diels-Alder Reaction. B.
S. Jursic, D. Coupe
123. Sigmatropic
Rearrangement of Sulfur
and Nitrogen Allylic
Ylides Studied by Ab
Initio Methods. B. S.
Jursic
124. Using Theoretical
Descriptors in
Quantitative Structure
Activity Relationships:
Polymer Solubility. G. R.
Famini, J. A. De Soto, L.
Y. Wilson
125. Using Theoretical
Descriptors in
Quantitative Structure
Activity Relationships:
Adenosine Activity. G. R.
Famini, V. P. Loumbev, E.
K. Frykman, L. Y. Wilson
126. CLEW - A Learning-Based
Approach to Pharmacophore
Hypothesis Generation. A.
L. Parrill, W. P. Walters,
D. P. Dolata
127. An Investigation of
Search Technologies
Applied to Template
Joining Methods of
Conformational Analysis.
W. P. Walters, M. T.
Stahl, A. L. Parrill, D.
P. Dolata
128. REACTION: A Tool for
the Generation and
Analysis of Reactive
Systems. E. S. Blurock
129. CFF91-Based Continuum
Hydration Model. A. B.
Schmidt, R. M. Fine
130. Semiempirical
Calculations of
Intramolecular Charge
Transfer in the Excited
Singlet States of
Dinaphthylamines. R. G.
Sadygov, D. Chen, E. C.
Lim
131. Unrestricted Approach
to Transtition Metals in
Solids. E. Noda, V.
Goroshkov
132. Parallel Algorithms for
Quantum Monte Carlo. B. L.
Hammond
133. A Scalable
Implementation of RI-SCF
on Parallel Computers. H.
A. Fruchtl, R. A. Kendall,
R. J. Harrison
WEDNESDAY MORNING
Section A
Artifical Intelligence in
Chemistry
D. P. Dolata, Organizer, Presiding
9:00 134. Neural Network
Classification of Odors
Using Structural Fragment
Data. J. Devillers
9:30 135. Application of
Spectroscopic Databases in
Computer-Enhanced
Structure Elucidation. M.
E. Munk, V. K Velu, M. S.
Madison, E. W. Robb
10:00 136. Stochastic Chemical
Structure Generator. J-L
Faulon, P. Pohl
10:30 137. META: A New
Algorithm for the
Perdiction of the Products
of Biodegradation of
Chemicals. G. Klopman
11:00 138. Simulation of 13C
NMR Spectra of
Trisaccharides Using
Multiple Linear Regression
Analysis and Neural
Networks. D. L. Clouser,
P. C. Jurs
11:30 139. Conformational
Spaces: Philosophy and
Practice. A. Smellie
Section B
Molecular Modeling for the
Bench Chemist
A. Shah, Presiding
9:00 140. LUMO Modeling of
the Thermal Stability of
Phosphonium Compounds. M.
B. Cavitt, B. T.
Colegrove
9:30 141. Ethylene
Polymerization by
Ziegler-Natta Catalysis.
P. W.-C. Kung, F. U. Axe
10:00Break
10:20 142. Structure Activity
and Atomistic Modeling of
Corrosion Inhibitors. M.
J. Doyle
10:50 143. Studies of NHx
Chemistry: Interaction of
Theory and Experiment. J.
L. Durant, D. L. Yang
WEDNESDAY AFTERNOON
Section A
Genetic Algorithms in
Chemistry
B. T. Luke, Presiding
2:00 144. Docking and
Superimposition of
Flexible Molecules Using a
Genetic Algorithm. G.
Jones, R. C. Glen, P.
Willett
2:30 145. Genetic Alogorithms
and Docking Predictions.
Y. L. Xio, D. E. Williams
3:00 146. Docking of
Conformationally Flexible
Small Molecules into a
Protein Bidning Site
Through SImulated
Evolution. D. K. Gehlhaar,
G. Verkhivker, S. T.
Freer, D. B. Fogel
3:30 147. Application and
Comparative Analysis of
the Genetic Function as a
Tool in QSAR and QSPR
Problems with DIfferent
Data Architectures. H. C.
Patel, S. N. Shah, P.
Venkatarangan, A. J.
Hopfinger
4:00 148. Genetic Partial
Least Squares. D. Rogers,
W. J. Dunn
4:30 149. The Use of Genetic
Algorithms in Synthesis
Design and the Study of
Biolchemical Pathways. J.
Gasteiger
Section B
Density Functional Theory in
Chemistry
1:30 150. The Current State
of Density Functional
Theory for Molecular
Calculations. J. Baker, A.
Scheiner, J. Andzelm
2:10 151. Applications of
Density Functional Theory
to Amide Hydrogen Bonding
and Amide Hydrolysis. K.
D. Dobbs
2:50Break
3:05 152. Orbital
Interactions, Electron
Delocalization, and the
Spin Coupling in Iron-
Sulfur Clusters: D
Density Functional
Perspective. L. Noodleman,
C.-Y. Peng, J.-M. Mouesca,
D. A. Case
3:45 153. Density Functional
Calculations of Redox
Potentials and Electron
Relaxation for Manganese
Complexes and the Active
Site of MnSOD. C. L.
Fisher, J. Li, J. L. Chen,
D. Bashford, L. Noodleman
4:25 154. Density Functional
Theory Claculations of the
BOnding of O and OH to
Fe(II) Porphyrins. P. A.
Stevens
Section C
General Oral
G. R. Famini, Organizer
L. Y. Wilson, Presiding
2:00 155. Molecular Structure
Study of 2,4,6-Trinitro-
resorcinol. P. C. Chen
2:20 156. Coartate Transition
States. R. Herges
2:40 157. Intramolecular
Hydrogen Bonding in
omega-Amino Acids and
Related Compounds. M.
Ramek, A.-M. Kelterer, M.
Flock
3:00 158. Comparative
Molecular Field Analysis
of Steroid Aromatase
Inhibitors. T. I. Oprea,
A. E. Garcia
3:20Break
3:35 159. Ground State
Molecular Properties of N,
N-Disubstituted Thio
Amides. S. Giridhar, K. C.
Rajanna
3:55 160. MNDO Simulated
Study of Molecular
Enthalpies, Ionization
Potentials, Electron
Densities and Dipole
Moments of Reductic Acids
and Their Thio Analogues.
G. S. Reddy, K. C.
Rajanna
4:15 161. Vilsmeier-Arnold-
Haack Adducts- An MNDO
Interpretation. S. M.
Kumar, K. C. Rajanna
4:35 162. Multivariate
Approaches for the Design
of Olfactory Note
Description Systems. D.
Domine, J. Devillers
THURSDAY MORNING
Section A
Artifical Intelligence in
Chemistry
D. P. Dolata, Presiding
9:00 163. One-Pot MCR (Multi
Component Reactions) or
Five or Less Different
Components and MCR Unions
of Five or Greater
Reacting Participants. I.
Ugi, A. Domling, W. Horl
9:30 164. Combinatorial
Elucidation of Catalytic
Reaction Mechanisms. R.
Valdes-Perez
10:00 165. Drug Design by
Machine Learning. M. J. E.
Sternberg, S. Muggleton,
A. Shrinivasan
10:30 166. Topological
Analysis of Protein
Electron Density Maps:
Rules for the Recognition
of Secondary Structure
Patterns. L. Leherte, S.
Mortier, J. I. Glasgow, D.
P. Vercauteren
11:00 167. Artificial
Intelligence in Molecular
Engineering. W. T. Wipke
11:30 168. Machine Learning as
a Tool for the Chemist. W.
P. Walters, A. L. Parrill,
D. P. Dolata
Section B
Data-Flow Programming and
Molecular Visualization
D. A. Smith, Organizer, Presiding
G. R. Famini, Organizer
9:00 169. Using AVS with
Chemistry: A Historical
Perspective. J. M.
Leonard
9:25 170. Molecular
electorstatics
Visualization in the AVS
Environment. K. S.
Nowinski
9:55 171. Molecular
Electronic Pertubations
Viewed Using AVS. D. A.
Smith, C. W. Ulmer
10:25 172. A Visual Data-Flow
Environment for
Macromolecular
Crystallographic
Computing. D. L. Wild
10:55 173. ECCE': The
Extensible Computational
Chemsitry Environment. D.
R. Jones
THURSDAY AFTERNOON
Section A
Data-Flow Programming and
Molecular Visualization
G. R. Famini, Presiding
2:00 174. Visualization of
the Electronic Motion in a
Chemical Reaction. G. R.
Famini, S. Wei
2:30 175. Using AVS in
Structural Molecular
BIology. A. J. Olson
3:00 176. Explorer Eychem and
the World-Wide Web. H.
Rzepa
3:30 177. Molecular Graphics
Applications with IBM
Visualization Data
Explorer. R. Gillilan
4:00 178. Dataflow Processing
in a Global Networked
Context: A Solution for
the Computational Methods
Pool Management Problem.
W.-D. Ihlenfeldt, Y.
Takahashi, A. Hidetsugu
Section B
General Oral
A. H. Lowrey, Presiding
2:00 179. A Nonempirical
Method For Calculation of
Binding Affinities for
Reversible Protein
Inhibitors. B. Wang
2:20 180. A Combined
Molecular Dynamics and
Neutron Diffraction Study
of the Structure of Alkali
Silicate Glasses. B.
Vessal, A. C. Wright, A.
C. Hannon
2:40 181. Pinnacle: New
Advances in Computational
Programming. T. L. Windus,
J. A. Pople
3:00 182. Enantioselective
Binding of a-Pinene by
Permethylated b-
Cyclodextrin and by a-
Cyclodextrin. D. R. Black,
C. G. Parker, S. S.
Zimmerman, M. L. Lee
3:20 183. RETROSYN: A Public
Domain Tool for Computer
Aided Synthesis Design. E.
S. Blurock
3:50 184. Solvent Effects,
Are They Important in NLO
Computational Studies? S.
B. Allin, T. M. Leslie, R.
S. Lumpkin
4:10 185. Computerized
Polymer Solubility Phase
Diagrams and Prediction of
Polymer-Liquid
Interactions. W. J.
Shuely
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