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A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations
A novel variational method for construction of free energy profiles from molecular simulation data is presented. The variational free energy profile (VFEP) method uses the maximum likelihood principle applied to the global free energy profile based on the entire set of simulation data (e.g from mult...
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| 主要な著者: | , , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2012
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3580863/ https://ncbi.nlm.nih.gov/pubmed/23457427 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300703z |
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