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• W2314849916 abstract "Configurational freezing (J. Chem. Theory Comput.2011, 7, 582) is a method devised for steered Monte Carlo simulations aimed at improving free energy estimates via nonequilibrium work theorems (see Jarzynski in Phys. Rev. Lett.1997, 78, 2690 and Crooks in J. Stat. Phys.1998, 90, 1481). The basic idea is to limit the sampling to particles located in the region of space where dissipation occurs, while leaving the other particles fixed. Therefore, the method is based on the reasonable assumption that dissipation is a local phenomenon in single-molecule nonequilibrium processes, a statement which holds for many processes including, for example, folding of biopolymers and protein-ligand binding/unbinding. In this article, the configurational freezing approach, based on the sampling of particles located around hot-spot sites encompassing the high dissipation domain, is supplemented by the possibility of selecting such particles (for trial Monte Carlo moves) dependent on their distance from the hot spots. This is accomplished by exploiting an extension of the Owicki's preferential sampling (J. Am. Chem. Soc.1977, 99, 7413) in the original configurational freezing machinery. The combined strategy is shown to improve the accuracy of free energy estimates in physically sound cases: the calculation of the water to methane relative hydration free energy and the calculation of the potentials of mean force of two solvated methane molecules and two solvated benzene molecules along the direction connecting the centers of mass." @default.
• W2314849916 created "2016-06-24" @default.
• W2314849916 creator A5053644592 @default.
• W2314849916 date "2012-09-20" @default.
• W2314849916 modified "2023-10-16" @default.
• W2314849916 title "Local Sampling in Steered Monte Carlo Simulations Decreases Dissipation and Enhances Free Energy Estimates via Nonequilibrium Work Theorems" @default.
• W2314849916 cites W1482044830 @default.
• W2314849916 cites W185137928 @default.
• W2314849916 cites W1964441323 @default.
• W2314849916 cites W1970690135 @default.
• W2314849916 cites W1970973025 @default.
• W2314849916 cites W1975830725 @default.
• W2314849916 cites W1975848919 @default.
• W2314849916 cites W1976499671 @default.
• W2314849916 cites W1977967893 @default.
• W2314849916 cites W1980401463 @default.
• W2314849916 cites W1980787308 @default.
• W2314849916 cites W1981751182 @default.
• W2314849916 cites W1985109270 @default.
• W2314849916 cites W1985304901 @default.
• W2314849916 cites W1986381534 @default.
• W2314849916 cites W1989195611 @default.
• W2314849916 cites W1992390858 @default.
• W2314849916 cites W1993177346 @default.
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• W2314849916 cites W2023473149 @default.
• W2314849916 cites W2024762727 @default.
• W2314849916 cites W2027773741 @default.
• W2314849916 cites W2030510425 @default.
• W2314849916 cites W2031107710 @default.
• W2314849916 cites W2035078255 @default.
• W2314849916 cites W2038052111 @default.
• W2314849916 cites W2041001074 @default.
• W2314849916 cites W2044187049 @default.
• W2314849916 cites W2045053260 @default.
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• W2314849916 doi "https://doi.org/10.1021/ct300348w" @default.
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