This important book focuses on the different aspects of molecular simulation in material and biological research, on the computational and theoretical studies of atomic and molecular interactions, dynamics in between atoms, molecules, ions, clusters and surfaces, with emphasis on bio-molecular protein simulation including: Protein modelling; Drug design; Simulation of liquids; Liquid crystals, polymer systems; Simulation of radiation-induced damages and mutations; Quantum biophysics, electronic structure of macromolecules; Parallel computing for the chemical physics and bio-molecular studies.