Determination of equilibrium free energy from nonequilibrium work measurements

作者: L. Y. Chen , D. A. Bastien , H. E. Espejel

DOI: 10.1039/B926889H

关键词: Non-equilibrium thermodynamicsFunction (mathematics)Energy (signal processing)Statistical physicsPermeationMolecular dynamicsBrownian dynamicsWork (thermodynamics)ChemistryThermodynamics

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

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