Equilibrium and Nonequilibrium Foundations of Free Energy Computational Methods

  • C. Jarzynski
Part of the Lecture Notes in Computational Science and Engineering book series (LNCSE, volume 24)

Abstract

Statistical mechanics provides a rigorous framework for the numerical estimation of free energy differences in complex systems such as biomolecules. This paper presents a brief review of the statistical mechanical identities underlying a number of techniques for computing free energy differences. Both equilibrium and nonequilibrium methods are covered.

Keywords

Hydration Argon Macromolecule Librium Rium 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • C. Jarzynski
    • 1
  1. 1.Theoretical DivisionLos Alamos National LaboratoryLos AlamosUSA

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