Molecular Modelling: Principles and Applications

*Preface *Acknowledgements *Molecular Modelling: Definitions, Historical Background and Some Introductory Concepts *Quantum Mechanical Model *Empirical Force Field Models: Molecular Mechanics *Energy Minimization and Other Methods for Exploring the Energy Surface *An Introduction to Computer Simulation Methods *Molecular Dynamics *Monte Carlo Simulation Methods *Conformational Analysis *Three Challenges in Molecular Modelling: Free Energies, Solvation and Simulating Reactions *The Use of Molecular Modelling to Discover and Design New Molecules