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…