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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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| Publicado en: | J Phys Chem Lett |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2021
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| Assuntos: | |
| Acceso en liña: | 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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