Open AccessCommunication: Combining non-Boltzmann sampling with free energy perturbation to calculate free energies of hydration of quantum models from a simulation of an approximate model
Author(s) -
Robert H. Wood,
Haitao Dong
Publication year - 2011
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3561685
Subject(s) - free energy perturbation , statistical physics , perturbation (astronomy) , quantum , umbrella sampling , boltzmann constant , perturbation theory (quantum mechanics) , sampling (signal processing) , boltzmann equation , energy (signal processing) , physics , molecular dynamics , quantum mechanics , detector , optics
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