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Molecular Modelling for Beginners

Alan Hinchliffe

Paperback, 428 Pages
2nd Edition, 2008
ISBN: 978-0-470-51314-9
John Wiley & Sons Inc


Molecular Modelling for Beginners is a concise, self-contained introduction to Modelling and computational chemistry. Assuming only a basic knowledge of physical chemistry, physics and mathematics, relevant introductory material is provided to ensure greater accessibility to this exciting subject. Carefully structured, the text begins by presenting the fundamental theories that are based on classical mechanics, classical electrostatics and statistical thermodynamics. The focus is on Molecular Mechanics, Monte Carlo and Molecular Dynamics.

Emphasis is given to discovery chemistry and QSAR, and the text successfully combines essential theory with relevant applications and examples designed to encourage student understanding.

This text will appeal to those students taking undergraduate courses in chemistry, biochemistry and materials science who want to explore the latest techniques of molecular modelling.
- a basic introduction to this exciting and developing field
- includes many real-life chemical applications using associated software.
- up-to-date treatment of the latest chemical modelling techniques

Editorial Review

How the author notices, there is nothing worse than to discuss with self-appointed Molecular Modelling experts about details, who computes only straight molecules with the different software packages. For this reason Alan Hinchliffe sets himself the goal to explain the "theory behind the mouse clicks".

"I have made extensive use of vectors and matrices not because I am perverse, but because such mathematical notation brings out the inherent simplicity and beauty of many of the equations."

The book starts at a mathematical and physical basic level. However, the requirements increase. The appendix with some explanations about vectors, matrices and operators plays a vital role in understanding. If the book is processed parallel to lectures in physical chemistry (quantum mechanics) and lectures in Molecular Modelling, the benefit is very high through the insight of additional aspects and the possibility of cross-linking knowledge!

Who wants to specialize in Molecular Modelling must absolutely have a look at this book. "Molecular Modelling for Beginners" explains, on which simplifications the individual methods from DREIDING to MM2 are based on, the meaning of Monte Carlo methods up to a mathematical derivation of the LCAO model.

The application of a Molecular Modelling software package is one side, but to know in detail why one method is preferred towards another, is a bonus, which you get while reading this book.


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-Memoire.