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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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| Veröffentlicht in: | J Phys Chem A |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2021
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| Schlagworte: | |
| Online Zugang: | 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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