Useful concepts in molecular modelling. An introduction to computational quantum mechanics. Advanced ab initio methods, density functional theory and solid-state quantum mechanics. Empirical force field models: molecular mechanics. Energy minimisation and related methods for exploring the energy surface. Computer simulation methods. Molecular dynamics simulation methods. Monte Carlo simulation methods. Conformational Analysis. Protein structure prediction, sequence analysis and protein folding. Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defects. The use of molecular modelling and chemoinformatics to discover and design new molecules.This important new edition is for postgraduate students of Chemistry, Medicinal Chemistry and Biochemistry studying Molecular Modelling and Computational Chemistry.
|Author||:||Andrew R. Leach|
|Publisher||:||Pearson Education - 2001-01|