- Role of Water Molecules and Hydration Properties in Modeling Ligand–Protein Interaction and Drug Design

Recent ndings are changing the view of water molecules in binding events from that of a passive role to a fundamental and driving one. Water molecules can bridge protein-ligand interactions and guide their specicity, energetics both enthalpically and entropically, and kinetics, and all these outcomes depend on the shape, size, chemical, and dynamical nature of protein-binding sites and ligands.