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A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations
Relative free energy calculations are fast becoming a critical part of early stage pharmaceutical design, making it important to know how to obtain the best performance with these calculations in applications which could span hundreds of calculations and molecules. In this work, we compared two diff...
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| Wydane w: | J Chem Inf Model |
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| Główni autorzy: | , , |
| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
2021
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8208087/ https://ncbi.nlm.nih.gov/pubmed/33686853 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01424 |
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