Single-ensemble nonequilibrium path-sampling estimates of free energy differences.
We introduce a straightforward, single-ensemble, path sampling approach to calculate free energy differences based on Jarzynski's relation. For a two-dimensional "toy" test system, the new (minimally optimized) method performs roughly one hundred times faster than either optimized "traditional" Jarzynski calculations or conventional thermodynamic integration. The simplicity of the underlying formalism suggests the approach will find broad applicability in molecular systems.
Ytreberg
F Marty
FM
Center for Computational Biology and Bioinformatics, School of Medicine and Department of Environmental and Occupational Health, Graduate School of Public Health, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, USA. fmyl@pitt.edu
Zuckerman
Daniel M
DM
D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D004735:Energy Transfer; D008956:Models, Chemical; D008958:Models, Molecular
D001704:Biopolymers