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.