Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo
Water plays an important role in mediating protein-ligand interactions. Water rearrangement
upon a ligand binding or modification can be very slow and beyond typical timescales used …
upon a ligand binding or modification can be very slow and beyond typical timescales used …
Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules
O Gracia Carmona, M Gillhofer… - Journal of Chemical …, 2023 - ACS Publications
Determining the presence of water molecules at protein–ligand interfaces is still a
challenging task in free-energy calculations. The inappropriate placement of water …
challenging task in free-energy calculations. The inappropriate placement of water …