Reviews in Computational Chemistry, Volume 12

Kenny B. Lipkowitz (Edited by), KB Lipkowitz (Author), Donald B. Boyd (Edited by)

9780471246718, Wiley

Hardback, published 12 October 1998

432 pages
24 x 16.3 x 2.9 cm, 0.771 kg

“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)

Ein idealer Ausgangspunkt für Neueinsteiger, die Methoden und Software suchen, mit denen sie ihre chemische Problematik optimal theoretisch untersuchen können! Die Beiträge sind überwiegend auch ohne umfangreiches theoretisches Hintergrundwissen verständlich und spiegeln den aktuellen Wissensstand eines modernen, sich rasch entwickelnden Gebietes wider. (8/98)

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.

Subject Areas: Chemistry [PN]