Enthalpic Classification of Water Molecules in Target-Ligand Binding.

ABSTRACT: Water molecules play various roles in target-ligand binding. For example, they can be replaced by the ligand and leave the surface of the binding pocket or stay conserved in the interface and form bridges with the target. While experimental techniques supply target-ligand complex structures at an increasing rate, they often have limitations in the measurement of a detailed water structure. Moreover, measurements of binding thermodynamics cannot distinguish between the different roles of individual water molecules. However, such a distinction and classification of the role of individual water molecules would be key to their application in drug design at atomic resolution. In this study, we investigate a quantitative approach for the description of the role of water molecules during ligand b

SUBMITTER: Szel V 

PROVIDER: S-EPMC11351019 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature