Editors:
- Includes supplementary material: sn.pub/extras
Part of the book series: Springer Series in Chemical Physics (CHEMICAL, volume 86)
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Table of contents (14 chapters)
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Front Matter
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Back Matter
About this book
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.
Reviews
From the reviews:
"This is a welcome book for computational chemists. … the book assumes an advanced knowledge of graduate and research-level statistical mechanics. … The book can be highly recommended to serious practitioners who carry out or plan to carry out, proper liquid-phase simulations of free energy changes or equilibrium constants by the molecular dynamics method." (Donald G. Truhlar, Theoretical Chemistry Accounts, Vol. 121, 2008)
Editors and Affiliations
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Equipe de Dynamique des Assemblages Membranaires UMR CNRS/UHP 7565, Universite Henri Poincare, France
Christophe Chipot
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Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, USA
Andrew Pohorille
Bibliographic Information
Book Title: Free Energy Calculations
Book Subtitle: Theory and Applications in Chemistry and Biology
Editors: Christophe Chipot, Andrew Pohorille
Series Title: Springer Series in Chemical Physics
DOI: https://doi.org/10.1007/978-3-540-38448-9
Publisher: Springer Berlin, Heidelberg
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2007
Hardcover ISBN: 978-3-540-38447-2Published: 08 January 2007
Softcover ISBN: 978-3-540-73617-2Published: 09 August 2007
eBook ISBN: 978-3-540-38448-9Published: 15 January 2007
Series ISSN: 0172-6218
Series E-ISSN: 2364-9003
Edition Number: 1
Number of Pages: XVIII, 518
Topics: Theoretical and Computational Chemistry, Physical Chemistry, Numerical and Computational Physics, Simulation, Complex Systems, Atomic, Molecular, Optical and Plasma Physics, Biological and Medical Physics, Biophysics