Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes
N Chiangraeng, H Nakano… - The Journal of …, 2023 - ACS Publications
The role of water in host–ligand binding was investigated using a combination of molecular
dynamics simulation and three-dimensional reference interaction site model theory. Three …
dynamics simulation and three-dimensional reference interaction site model theory. Three …