Research Catalog

Molecular modelling : principles and applications

Title
  1. Molecular modelling : principles and applications / Andrew R. Leach.
Published by
  1. Harlow, England : Longman, 1996.
Author
  1. Leach, Andrew R.

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FormatAccessRequest in advanceCall numberQD480 .L42 1996gItem locationOff-site

Details

Description
  1. xvi, 595 pages : illustrations; 24 cm
Subject
  1. Molecules > Computer simulation
  2. Molecules > Models
  3. Chemical models
Contents
  1. 1. Useful Concepts in Molecular Modelling -- 2. Quantum Mechanical Models -- 3. Empirical Force Field Models: Molecular Mechanics -- 4. Energy Minimisation and Related Methods for Exploring the Energy Surface -- 5. Computer Simulation Methods -- 6. Molecular Dynamics Simulation Methods -- 7. Monte Carlo Simulation Methods -- 8. Conformational Analysis -- 9. Three Challenges in Molecular Modelling: Free Energies, Solvation and Simulating Reactions -- 10. The Use of Molecular Modelling to Discover and Design New Molecules.
Owning institution
  1. Columbia University Libraries
Bibliography (note)
  1. Includes bibliographical references and index.