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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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Библиографические подробности
Опубликовано в: :Biochem Biophys Res Commun
Главные авторы: Villarreal, Oscar D, Yu, Lili, Rodriguez, Roberto A, Chen, Liao Y
Формат: Artigo
Язык:Inglês
Опубликовано: 2016
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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