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DeepBAR: A Fast and Exact Method for Binding Free Energy Computation
Fast and accurate calculation of standard binding free energy has many important applications. Existing methodologies struggle at balancing accuracy and efficiency. We introduce a new method to compute binding free energy using deep generative models and the Bennett acceptance ratio method (DeepBAR)...
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| 出版年: | J Phys Chem Lett |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2021
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8030779/ https://ncbi.nlm.nih.gov/pubmed/33719449 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.1c00189 |
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