Bibliothèque de L'IMIST/CNRST

Includes bibliographical references and index.

Methods of incorporating quantum mechanical calculations into molecular dynamics simulations / Aatto Laaksonen and Yaoquan Tu -- Classical molecular dynamics simulations with quantum degrees of freedom / J. Brickmann and U. Schmitt -- Spatial structure in molecular liquids / Peter G. Kusalik, Aatto Laaksonen and Igor M. Svishchev -- Thermodynamic integration along coexistence lines / David A. Kofke and Jeffrey A. Henning -- Energy minimization by smoothing techniques : a survey / S. Schelstraete, W. Schepens and H. Verschelde -- Ab initio and DFT for the strength of classical molecular dynamics / Jorge M. Seminario -- Large scale parallel molecular dynamics simulations / Fredrik Hedman and Aatto Laaksonen -- Combined MD simulation-NMR relaxation studies of molecular motion and intermolecular interactions / Michael Odelius and Aatto Laaksonen -- Transport properties of liquid crystals via molecular dynamics simulation / Sten Sarman -- Interaction potentials for small molecules / F.M. Floris and A. Tani -- Ab initio and molecular dynamics studies of cation-water interactions / P.B. Balbuena, L. Wang, T. Li and P.A. Derosa -- Interpretation of inelastic neutron scattering spectra for water ice by lattice and molecular dynamic simulations / Jichen Li and John Tomkinson -- Stability and dynamics of ice and clathrate hydrate / Hideki Tanaka --Molecular dynamics studies of physically adsorbed fluids / William Steele -- Molecular dynamics of thin films under shear / Shaoyi Jiang and James F. Belak -- Molecular dynamics simulations of chemical reactions at liquid interfaces / Ilan Benjamin -- Molecular dynamics simulation of copper using CHARMM : methodological considerations and initial results / Howard E. Alper and Peter Politzer -- Dynamic Monte Carlo simulations of oscillatory heterogeneous catalytic reactions / R.J. Gelten, R.A. van Santen and A.P.J. Jansen -- Polymerization of rodlike molecules / D.V. Khakhar -- Potential energy and free energy surfaces of floppy systems : ab initio calculations and molecular dynamics simulations / Pavel Hobza -- Ways and means to enhance the configurational sampling of small peptides in aqueous solution in molecular dynamics simulations / Frederico Nardi and Rebecca C. Wade -- Molecular dynamics of pectic substances / B. Manunza, S. Deiana and C. Gessa.

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: and bull; Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD and bull; Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers and bull; Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Description based on print version record.