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Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators.

Authors
  • Chelli, Riccardo
  • Marsili, Simone
  • Procacci, Piero
Type
Published Article
Journal
Physical Review E
Publisher
American Physical Society (APS)
Publication Date
Mar 01, 2008
Volume
77
Issue
3 Pt 1
Pages
31104–31104
Identifiers
PMID: 18517326
Source
Medline
License
Unknown

Abstract

We present an approach to the estimate of the potential of mean force along a generic reaction coordinate based on maximum likelihood methods and path-ensemble averages in systems driven far from equilibrium. Following similar arguments, various free energy estimators can be recovered, all providing comparable computational accuracy. The method, applied to the unfolding process of the alpha -helix form of an alanine decapeptide, gives results in good agreement with thermodynamic integration.

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