Reviews in Computational Chemistry, Volume 12

Kenny B. Lipkowitz, PhD, is a retired Professor of Chemistry from North Dakota State University.Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters.

• Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation (H. Meirovitch). Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints (R. Kutteh & T. Straatsma). Computer Simulation of Water Physisorption at Metal-Water Interfaces (J. Shelley & D. Bérard). Quantum-Based Analytic Interatomic Forces and Materials Simulation (D. Brenner, et al.). Quantum Mechanical Methods for Predicting Nonlinear Optical Properties (H. Kurtz & D. Dudis). Sensitivity Analysis in Biomolecular Simulation (C. Wong, et al.). Computer Simulation to Predict Possible Crystal Polymorphs (P. Verwer & F. Leusen). Computational Chemistry in France: A Historical Survey (J.-L Rivail & B. Maigret). Indexes.

“Of interest to this reviewer were the chapters on biomolecular simulations and water calculations. In the chapter by Meirovitch, the difficulties encountered in obtaining the thermodynamic parameters of F (free energy) and S (entropy) are discussed, as well as these.).”  (J. Am. Chem. Soc., 1999)