Solvent fluctuations in hydrophobic cavity–ligand binding kinetics

Water plays a crucial part in virtually all protein–ligand binding processes in and out of equilibrium. Here, we investigate the role of water in the binding kinetics of a ligand to a prototypical hydrophobic pocket by explicit-water molecular dynamics (MD) simulations and implicit diffusional appro...

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Bibliographic Details
Main Authors: Setny, Piotr, Baron, Riccardo, Michael Kekenes-Huskey, Peter, McCammon, J. Andrew, Dzubiella, Joachim
Format: Artigo
Language:Inglês
Published: National Academy of Sciences 2013
Subjects:
Physical Sciences
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3557044/
https://ncbi.nlm.nih.gov/pubmed/23297241
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1221231110
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