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Molecular Modelling for Beginners

Molecular Modelling for Beginners

Alan Hinchliffe

ISBN: 978-0-470-03005-9

Dec 2005

428 pages

Select type: E-Book

$52.99

Description

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject.
  • Provides a comprehensive introduction to this evolving and developing field
  • Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry.
  • Includes many real chemical applications combined with worked problems and solutions provided in each chapter
  • Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
1 Introduction.

2 Electric Charges and Their Properties.

3 The Forces Between Molecules.

4 Balls on Springs.

5 Molecular Mechanics.

6 The Molecular Potential Energy Surface.

7 A Molecular Mechanics Calculation.

8 Quick Guide to Statistical Thermodynamics.

9 Molecular Dynamics.

10 Monte Carlo.

11 Introduction to Quantum Modelling.

12 Quantum Gases.

13 One-Electron Atoms.

14 The Orbital Model.

15 Simple Molecules.

16 The HF–LCAO Model.

17 HF–LCAO Examples.

18 Semi-empirical Models.

19 Electron Correlation.

20 Density Functional Theory and the Kohn–Sham.

21 Miscellany.

Appendix: A Mathematical Aide-Mémoire.

References.

Index.

""…fun to read and is a very nice reference…a recommended read…"" (Molecular Crystals and Liquid Crystals, Volume 442, 2005)

""…the narrative is unassuming and written as if the author is addressing the reader directly…. Hinchliffe succeeds in giving the reader an appreciation of the incredible complexity involved in making molecular predictions."" (E-STREAMS, July 2004)

""This is a well produced, well written book that I have no hesitation in recommending to a beginner in molecular modeling.” (Journal of Medicinal Chemistry, Vol. 47 No. 12)

  • Provides a comprehensive introduction to this evolving and developing field
  • Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry.
  • Includes many real chemical applications combined with worked problems and solutions provided in each chapter
  • Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.