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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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Bibliografiske detaljer
Udgivet i:Proc Natl Acad Sci U S A
Main Authors: Zhou, Shenggao, Weiß, R. Gregor, Cheng, Li-Tien, Dzubiella, Joachim, McCammon, J. Andrew, Li, Bo
Format: Artigo
Sprog:Inglês
Udgivet: National Academy of Sciences 2019
Fag:
Online adgang: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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