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Issue 25, 2010
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Determination of equilibrium free energy from nonequilibrium work measurements

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Abstract

The fluctuation–dissipation theorem (FDT) of Brownian dynamics (BD) is applied to extract the equilibrium free-energy profile from the nonequilibrium, irreversible work measured in single-molecule pulling experiments. Two sets of in silico experiments are performed to explore the free-energy landscape of deca-alanine peptide as a function of its end-to-end distance and to determine the free-energy profile of water permeation through the channels of aquaglyceroporin GlpF. With a small number of pulling paths sampled, the BD-FDT is shown to produce accurate estimates of the free-energy profiles for both systems.

Graphical abstract: Determination of equilibrium free energy from nonequilibrium work measurements

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Publication details

The article was received on 22 Dec 2009, accepted on 16 Apr 2010 and first published on 12 May 2010


Article type: Communication
DOI: 10.1039/B926889H
Citation: Phys. Chem. Chem. Phys., 2010,12, 6579-6582
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    Determination of equilibrium free energy from nonequilibrium work measurements

    L. Y. Chen, D. A. Bastien and H. E. Espejel, Phys. Chem. Chem. Phys., 2010, 12, 6579
    DOI: 10.1039/B926889H

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