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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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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| 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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