20 citations · 26 across the 3 of their papers we have counts for
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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…
cond-mat.soft2015★ 20 cited
Curvature Dependence of Hydrophobic Hydration Dynamics
R. Gregor Weiß, Matthias Heyden, Joachim Dzubiella
We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendic…