Probing Extended Recognition Sites in Zn-Metalloproteins via Quantum Chemistry and Polarizable Molecular Dynamics
Zn-metalloproteins play vital roles in numerous metabolic processes, making them high-value targets for structure-based drug design. To advance these efforts, it is useful to unravel the individual components of the intermolecular interaction energies (DE) that stabilize the Znbinding cavity, both in the absence and pr...