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Computing the binding affinity of a ligand buried deep inside a protein with the hybrid steered molecular dynamics
Computing the ligand-protein binding affinity (or the Gibbs free energy) with chemical accuracy has long been a challenge for which many methods/approaches have been developed and refined with various successful applications. False positives and, even more harmful, false negatives have been and stil...
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| Опубликовано в: : | Biochem Biophys Res Commun |
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| Главные авторы: | , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2016
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5253313/ https://ncbi.nlm.nih.gov/pubmed/28034750 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bbrc.2016.12.165 |
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