Protein/Solvent Medium Effects on Mg~(2+)-Carboxylate Interactions in Metalloenzymes

摘要

A molecular-level understanding of the role of the protein three-dimensional (3D) structure and its aqueous environment (i.e., the protein matrix) in ligand recognition is critical in modeling protein-ligand interactions. The binding of an essential cofactor to enzymes (e.g., hydrated Mg~(2+) to nucleases) exemplifies such recognition due to long-range electrostatic forces and a strong dehydration penalty.