Subject: COMP Program for the Anaheim ACS Meeting

From: George R Famini <[email-masked]>
Date: Wed, 18 Jan 95 19:52:06 EST

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