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Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis

We redevelop the variational free energy profile (vFEP) method using a cardinal B-spline basis to extend the method for analyzing free energy surfaces (FESs) involving 3-or-more reaction coordinates. We also implemented software for evaluating high-dimensional profiles based on the multistate Bennet...

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Pubblicato in:J Phys Chem A
Autori principali: Giese, Timothy J., Ekesan, Şölen, York, Darrin M.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2021
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC8141047/
https://ncbi.nlm.nih.gov/pubmed/33784093
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.1c00736
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