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

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physics.chem-ph2016

Solvent fluctuations induce non-Markovian kinetics in hydrophobic pocket-ligand binding

R. Gregor Weiß, Piotr Setny, Joachim Dzubiella

We investigate the impact of water fluctuations on the key-lock association kinetics of a hydrophobic ligand (key) binding to a hydrophobic pocket (lock) by means of a minimalistic…