Springer Series in Chemical Physics

Free Energy Calculations

Theory and Applications in Chemistry and Biology

Editors: Chipot, Christophe, Pohorille, Andrew (Eds.)

Free Preview

Buy this book

eBook $129.00
price for USA in USD (gross)
  • ISBN 978-3-540-38448-9
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $279.99
price for USA in USD
  • ISBN 978-3-540-38447-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $169.99
price for USA in USD
  • ISBN 978-3-540-73617-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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)


Table of contents (14 chapters)

Table of contents (14 chapters)
  • Introduction

    Pages 1-31

    Chipot, Christophe (et al.)

  • Calculating Free Energy Differences Using Perturbation Theory

    Pages 33-75

    Chipot, Christophe (et al.)

  • Methods Based on Probability Distributions and Histograms

    Pages 77-118

    Shell, M. Scott (et al.)

  • Thermodynamic Integration Using Constrained and Unconstrained Dynamics

    Pages 119-170

    Darve, Eric

  • Nonequilibrium Methods for Equilibrium Free Energy Calculations

    Pages 171-198

    Hummer, Gerhard

Buy this book

eBook $129.00
price for USA in USD (gross)
  • ISBN 978-3-540-38448-9
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $279.99
price for USA in USD
  • ISBN 978-3-540-38447-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $169.99
price for USA in USD
  • ISBN 978-3-540-73617-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Loading...

Recommended for you

Loading...

Bibliographic Information

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
Series Volume
86
Copyright
2007
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-540-38448-9
DOI
10.1007/978-3-540-38448-9
Hardcover ISBN
978-3-540-38447-2
Softcover ISBN
978-3-540-73617-2
Series ISSN
0172-6218
Edition Number
1
Number of Pages
XVIII, 518
Topics