20 citations · 26 across the 3 of their papers we have counts for
3 papers
Volume-Scaled Common Nearest Neighbor Clustering Algorithm with Free-Energy Hierarchy
R. Gregor Weiß, Benjamin Ries, Shuzhe Wang +1
The combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of mol…
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…
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…