Free Energy Calculations: Theory and Applications in Chemistry and Biology

Free Energy Calculations: Theory and Applications in Chemistry and Biology (Springer Series in Chemical Physics)
byChristophe Chipot, Andrew Pohorille

Book Description

Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, read.freeduan.com include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability.

This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles.

The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

Paperback: 518 pages
Publisher: Springer; 1st ed. 2007. 2nd printing edition (September 14, 2007)
Language: English
ISBN-10: 3540736174
ISBN-13: 978-3540736172

Free Energy Calculations: Theory and Applications in Chemistry and Biology
Publisher: Springer | Feb 21 2007 | ISBN 3540384472 | 535 pages | PDF | 7 MB

Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability.

This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles.

The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

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