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.

“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)

• 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.