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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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Proc Natl Acad Sci U S A
Egile Nagusiak: Zhou, Shenggao, Weiß, R. Gregor, Cheng, Li-Tien, Dzubiella, Joachim, McCammon, J. Andrew, Li, Bo
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: National Academy of Sciences 2019
Gaiak:
Biological Sciences
Sarrera elektronikoa: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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