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Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation
Absolute binding free energy calculations with explicit solvent molecular simulations can provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to find new drug candidates. However, these calculations can be complex to implement and perform. Here, we introduce the...
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| Udgivet i: | Sci Rep |
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| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Nature Publishing Group UK
2021
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7806944/ https://ncbi.nlm.nih.gov/pubmed/33441879 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-80769-1 |
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