作者: L. Y. Chen , D. A. Bastien , H. E. Espejel
DOI: 10.1039/B926889H
关键词: Non-equilibrium thermodynamics 、 Function (mathematics) 、 Energy (signal processing) 、 Statistical physics 、 Permeation 、 Molecular dynamics 、 Brownian dynamics 、 Work (thermodynamics) 、 Chemistry 、 Thermodynamics
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.