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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Detaylı Bibliyografya
Yayımlandı:Proc Natl Acad Sci U S A
Asıl Yazarlar: Zhou, Shenggao, Weiß, R. Gregor, Cheng, Li-Tien, Dzubiella, Joachim, McCammon, J. Andrew, Li, Bo
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: National Academy of Sciences 2019
Konular:
Biological Sciences
Online Erişim: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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