Quantum Mechanics: Methods and Applications: J. McKelvey, |
B. Roos, "On Ab Initio Calculations of Electronic Spectra of Molecules
A. St.-Amant, "Modeling Enzymatic Reactions with a Combined QM/MM
Scheme Based on Divide-and-Conquer Density Functional Theory."
P. Pulay, "Calculations and Modeling of Correlation Energies in
New Methods For Drug Design: D. Boyd, discussion leader
J. Blaney, "Evolution of Molecules to Fit a Binding Site of Known
K. Muller, "On Solvation/Desolvation Problems in Molecular Structure
M. A. Murcko, "De Novo Drug Design."
Empirical Force Field Development: K. Lipkowitz, discussion leader
A. Rappe, "UFF2: A Force Field for Reactivity Studies Throughout the
C. Landis, "Valence Bond Concepts Applied to Empirical Force Field
Development: The Molecular Shapes of Hypervalent, Non-hypervalent,
and Transition Metal Compounds."
Dynamics Methods and Reaction Rates: P. Kollman, discussion leader
E. Carter, "Advances in Ab Initio Molecular Dynamics."
D. Truhlar, "Quantum Mechanical Dynamics."
N. Makri, "Long Time Quantum Dynamics Via Path Integral Methods."
T. A. Halgren, discussion leader
Biological Molecules and Macromolecular Structure: F. K. Brown,
J. Skolnick, "De Novo Simulations of Protein Folding."
M. Klein, "Computer Simulation Studies of Amphiphillic Assemblies."
D. Eisenberg, "3D Profiles for Assignment of Amino Acid Sequences to
Protein Folds and for Assessment of Protein Models."
Organic Reactivity: M. M. Francl, discussion leader
W. T. Borden, "Applications of Ab Initio Calculations to the Prediction,
Understanding, and Correction of Experimental Results."
W. L. Jorgensen, "Solvent Effects on Organic Reactions from Computer
Massively Parallel Computing and Applications: R. Hilderbrandt,
M. Pettitt, "Solvent-Induced Structures of Biomolecules by High-
K. Schulten, "Simulations of Supramolecular Structures in Biology."
R. A. Kendall, "Computational Chemistry Application Design for
Massively Parallel Supercomputers."