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

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

2007-11-17

arxiv.org/abs/0711.2726v2

Phys. Rev. E, 2008, 77, 031104

Physics

Computational Physics

9 pages, 3 figures; important changes (figure 2, demonstration of Eq. 16, figure 3 and related discussion); style corrections

Scientific paper

10.1103/PhysRevE.77.031104

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 deca-peptide, gives results in good agreement with thermodynamic integration.

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