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Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression
[Image: see text] The weighted histogram analysis method (WHAM) is a standard protocol for postprocessing the information from biased umbrella sampling simulations to construct the potential of mean force with respect to a set of order parameters. By virtue of the WHAM equations, the unbiased densit...
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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: |
American
Chemical Society
2015
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| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4894281/ https://ncbi.nlm.nih.gov/pubmed/26574437 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct501130r |
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