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A Practical Introduction to the Simulation of Molecular Systems

A Practical Introduction to the Simulation of Molecular Systems

2nd Edition

$175.00

  • Date Published: August 2007
  • availability: In stock
  • format: Hardback
  • isbn: 9780521852524

$175.00
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  • Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.

    • Covers a wide range of techniques for the simulation of molecular systems at an atomic level
    • Includes examples and program modules in Python for each simulation technique allowing the reader to attempt the calculations themselves. The accompanying (online) pDynamo library is free and easy to use.
    • Supplementary material, including the program library, technical information, and solutions to exercises in the book are available through www.cambridge.org/9780521852524
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    Product details

    • Edition: 2nd Edition
    • Date Published: August 2007
    • format: Hardback
    • isbn: 9780521852524
    • length: 344 pages
    • dimensions: 255 x 180 x 20 mm
    • weight: 0.848kg
    • contains: 26 exercises
    • availability: In stock
  • Table of Contents

    Preface to the second edition
    Preface to the first edition
    1. Preliminaries
    2. Chemical models and representations
    3. Coordinates and co-ordinate manipulations
    4. Quantum chemical models
    5. Molecular mechanics
    6. Hybrid potentials
    7. Finding stationary points and reaction paths
    8. Normal mode analysis
    9. Molecular dynamics simulations I
    10. More on non-bonding interactions
    11. Molecular dynamics simulations II
    12. Monte Carlo simulations
    Appendix 1 - The pDynamo library
    Appendix 2 - Mathematical appendix
    Appendix 3 - Solvent boxes and solvated molecules
    Bibliography.

  • Resources for

    A Practical Introduction to the Simulation of Molecular Systems

    Martin J. Field

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  • Author

    Martin J. Field, Laboratoire de Dynamique Moléculaire, Grenoble
    Martin J. Field is Group Leader of the Laboratoire de Dynamique Moléculaire at the Institut de Biologie Structurale - Jean-Pierre Ebel, Grenoble. He was awarded his PhD in quantum chemistry from the University of Manchester, UK, in 1985. His areas of research include using molecular modeling and simulation techniques to study biological problems more specifically, his current interests are in the development and application of hybrid potential techniques to study enzymatic reaction mechanisms and other condensed phase processes.

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