D. Madura, Malcolm E. Davis, Michael K. Gilson, Rebecca C. Wade, Brock A. Luty, and J. Andrew McCammon, Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations.
K. V. Damodaran and Kenneth M. Merz Jr., Computer Simulation of Lipid Systems.
Jeffrey M. Blaney and J. Scott Dixon, Distance Geometry in Molecular Modeling.
Lisa M. Balbes, S. Wayne Mascarella, and Donald B. Boyd, A Perspective of Modern Methods in Computer‐Aided Drug Design.
Volume 6 (1995)
Christopher J. Cramer and Donald G. Truhlar, Continuum Solvation Models: Classical and Quantum Mechanical Implementations.
Clark R. Landis, Daniel M. Root, and Thomas Cleveland, Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds.
Vassilios Galiatsatos, Computational Methods for Modeling Polymers: An Introduction.
Rick A. Kendall, Robert J. Harrison, Rik J. Littlefield, and Martyn F. Guest, High Performance Computing in Computational Chemistry: Methods and Machines.
Donald B. Boyd, Molecular Modeling Software in Use: Publication Trends.
Eiji Ōsawa and Kenny B. Lipkowitz, Appendix: Published Force Field Parameters.
Volume 7 (1996)
Geoffrey M. Downs and Peter Willett, Similarity Searching in Databases of Chemical Structures.
Andrew C. Good and Jonathan S. Mason, Three‐Dimensional Structure Database Searches.
Jiali Gao, Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials.
Libero J. Bartolotti and Ken Flurchick, An Introduction to Density Functional Theory.
Alain St‐Amant, Density Functional Methods in Biomolecular Modeling.
Danya Yang and Arvi Rauk, The A Priori Calculation of Vibrational Circular Dichroism Intensities.
Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling.
Volume 8 (1996)
Zdenek Slanina, Shyi‐Long Lee, and Chin‐hui Yu, Computations in Treating Fullerenes and Carbon Aggregates.
Gernot Frenking, Iris Antes, Marlis Böhme, Stefan Dapprich, Andreas W. Ehlers, Volker Jonas, Arndt Neuhaus, Michael Otto, Ralf Stegmann, Achim Veldkamp, and Sergei F. Vyboishchikov, Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations.
Thomas R. Cundari, Michael T. Benson, M. Leigh Lutz, and Shaun O. Sommerer, Effective Core Potential Approaches to the Chemistry of the Heavier Elements.
Jan Almlöf and Odd Gropen, Relativistic Effects in Chemistry.
Donald B. Chesnut, The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding.
Volume 9 (1996)
James R. Damewood, Jr., Peptide Mimetic Design with the Aid of Computational Chemistry.
T. P. Straatsma, Free Energy by Molecular Simulation.
Robert J. Woods, The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations.
Ingrid Pettersson and Tommy Liljefors, Molecular Mechanics Calculated Conformational Energies of Organic Molecules: A Comparison of Force Fields.
Gustavo A. Arteca, Molecular Shape Descriptors.
Volume 10 (1997)
Richard Judson, Genetic Algorithms and Their Use in Chemistry.
Eric C. Martin, David C. Spellmeyer, Roger E. Critchlow Jr., and Jeffrey M. Blaney, Does Combinatorial Chemistry Obviate Computer‐Aided Drug Design?
Robert Q. Topper, Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction Dynamics.
Raima Larter and Kenneth Showalter, Computational Studies in Nonlinear Dynamics.
Stephen J. Smith and Brian T. Sutcliffe, The Development of Computational Chemistry in the United Kingdom.
Volume 11 (1997)
Mark A. Murcko, Recent Advances in Ligand Design Methods.
David E. Clark, Christopher W. Murray, and Jin Li, Current Issues in De Novo Molecular Design.
Tudor I. Oprea and Chris L. Waller, Theoretical and Practical Aspects of Three‐Dimensional Quantitative Structure–Activity Relationships.
Giovanni Greco, Ettore Novellino, and Yvonne Connolly Martin, Approaches to Three‐Dimensional Quantitative Structure–Activity Relationships.
Pierre‐Alain Carrupt, Bernard Testa, and Patrick Gaillard, Computational Approaches to Lipophilicity: Methods and Applications.
Ganesan Ravishanker, Pascal Auffinger, David R. Langley, Bhyravabhotla Jayaram, Matthew A. Young, and David L. Beveridge, Treatment of Counterions in Computer Simulations of DNA.
Donald B. Boyd, Appendix: Compendium of Software and Internet Tools for Computational Chemistry.
Volume 12 (1998)
Hagai Meirovitch, Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation.
Ramzi Kutteh and T. P. Straatsma, Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints.
John C. Shelley and Daniel R. Bérard, Computer Simulation of Water Physisorption at Metal–Water Interfaces.
Donald W. Brenner, Olga A. Shenderova, and Denis A. Areshkin, Quantum‐Based Analytic Interatomic Forces and Materials Simulation.
Henry A. Kurtz and Douglas S. Dudis, Quantum Mechanical Methods for Predicting Nonlinear Optical Properties.
Chung F. Wong, Tom Thacher, and Herschel Rabitz, Sensitivity Analysis in Biomolecular Simulation.
Paul Verwer and Frank J. J. Leusen, Computer Simulation to Predict Possible Crystal Polymorphs.
Jean‐Louis Rivail and Bernard Maigret, Computational Chemistry in France: A Historical Survey.
Volume 13 (1999)
Thomas Bally and Weston Thatcher Borden, Calculations on Open‐Shell Molecules: A Beginner's Guide.
Neil R. Kestner and Jaime E. Combariza, Basis Set Superposition Errors: Theory and Practice.
James B. Anderson, Quantum