A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry. Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis.Molecular Modelling also discusses the use of more advanced methods, such as the calculation of free energies, simulation of chemical reactions and the use of database searching to design new molecules. Visit the accompanying website now at http://www.booksites.net/leach.
- ISBN10 0582239338
- ISBN13 9780582239333
- Publish Date 4 September 1996
- Publish Status Out of Print
- Out of Print 8 February 2001
- Publish Country GB
- Imprint Pearson Education Limited
- Format Paperback
- Pages 616
- Language English