82 citations · 87 across the 2 of their papers we have counts for
3 papers
cond-mat.soft2020★ 5 cited
Affinity, Kinetics, and Pathways of Anisotropic Ligands Binding to Hydrophobic Model Pockets
R. Gregor Weiß, Richard Chudoba, Piotr Setny +1
Using explicit-water molecular dynamics (MD) simulations of a generic pocket-ligand model we investigate how chemical and shape anisotropy of small ligands influences the affinitie…
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…
cond-mat.soft2009★ 82 cited
Dewetting-controlled binding of ligands to hydrophobic pockets
P. Setny, Z. Wang, L. -T. Cheng +3
We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand ind…