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Variational implicit-solvent predictions of the dry–wet transition pathways for ligand–receptor binding and unbinding kinetics

Ligand–receptor binding and unbinding are fundamental biomolecular processes and particularly essential to drug efficacy. Environmental water fluctuations, however, impact the corresponding thermodynamics and kinetics and thereby challenge theoretical descriptions. Here, we devise a holistic, implic...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Zhou, Shenggao, Weiß, R. Gregor, Cheng, Li-Tien, Dzubiella, Joachim, McCammon, J. Andrew, Li, Bo
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6660732/
https://ncbi.nlm.nih.gov/pubmed/31270236
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1902719116
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