TY  - BOOK
AU  - Leach,Andrew R.
TI  - Molecular modelling: principles and applications 
SN  - 0582382106
AV  - QD480 .L43 2001
PY  - 2001///
CY  - London
PB  - Person Prentice Hall
KW  - Molecular structure
KW  - Computer simulation
KW  - Molecules
KW  - Models
N1  - Includes bibliographical references and index; 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
ER  -