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Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach

The variational free energy profile (vFEP) method is extended to two dimensions and tested with molecular simulation applications. The proposed 2D-vFEP approach effectively addresses the two major obstacles to constructing free energy profiles from simulation data using traditional methods: the need...

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Detalhes bibliográficos
Main Authors: Lee, Tai-Sung, Radak, Brian K., Huang, Ming, Wong, Kin-Yiu, York, Darrin M.
Formato: Artigo
Idioma:Inglês
Publicado em: 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3912246/
https://ncbi.nlm.nih.gov/pubmed/24505217
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400691f
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