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Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data
We report a water model, Bind3P (Version 0.1), which was obtained by using sensitivity analysis to readjust the Lennard-Jones parameters of the TIP3P model against experimental binding free energies for six host-guest systems, along with pure liquid properties. Tests of Bind3P against >100 experi...
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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: |
2018
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6039243/ https://ncbi.nlm.nih.gov/pubmed/29874074 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00318 |
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