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Exact Relation between Potential of Mean Force and Free-Energy Profile

We apply concepts of covariant and contravariant vector space in differential geometry and general relativity to derive new, general, exact relations between potential of mean force and free-energy profile. These relations are immensely practical in free-energy simulations because a full Jacobian tr...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Egile Nagusiak: Wong, Kin-Yiu, York, Darrin M.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: 2012
Gaiak:
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC3505112/
https://ncbi.nlm.nih.gov/pubmed/23185141
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300392f
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