Free Energy Calculations

Theory and Applications in Chemistry and Biology

  • Christophe Chipot
  • Andrew Pohorille

Part of the Springer Series in CHEMICAL PHYSICS book series (CHEMICAL, volume 86)

Table of contents

  1. Front Matter
    Pages I-XVIII
  2. Christophe Chipot, M. Scott Shell, Andrew Pohorille
    Pages 1-31
  3. Christophe Chipot, Andrew Pohorille
    Pages 33-75
  4. M. Scott Shell, Athanassios Panagiotopoulos, Andrew Pohorille
    Pages 77-118
  5. Lawrence R. Pratt, Dilip Asthagiri
    Pages 323-351
  6. M. Scott Shell, Athanassios Panagiotopoulos
    Pages 353-387
  7. Christophe Chipot, Alan E. Mark, Vijay S. Pande, Thomas Simonson
    Pages 463-501
  8. Andrew Pohorille, Christophe Chipot
    Pages 503-513
  9. Back Matter
    Pages 515-517

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.


Potential computational biochemistry free energy molecular dynamics molecule

Editors and affiliations

  • Christophe Chipot
    • 1
  • Andrew Pohorille
    • 2
  1. 1.Equipe de Dynamique des Assemblages Membranaires UMR CNRS/UHP 7565Universite Henri PoincareFrance
  2. 2.Department of Pharmaceutical ChemistryUniversity of California San FranciscoSan FranciscoUSA

Bibliographic information