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Gibbs Sampler Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation
λ-dynamics is a generalized ensemble method for alchemical free energy calculations. In traditional λ-dynamics, the alchemical switch variable λ is treated as a continuous variable ranging from 0 to 1 and an empirical estimator is utilized to approximate the free energy. In the present paper, we des...
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| 出版年: | J Chem Theory Comput |
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| 主要な著者: | , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2017
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5828534/ https://ncbi.nlm.nih.gov/pubmed/28510433 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00204 |
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