PARTIAL ELECTROSTATIC CHARGES FOR THE ACTIVE-CENTER OF CU, ZN SUPEROXIDE-DISMUTASE

Atomic partial charges for three model systems that mimic the metal‐ligand moiety of the active site in the enzyme Cu, Zn superoxide dismutase (SOD) have been calculated at the ab initio level. The model systems include copper and zinc complexes with imidazole, formate and ammonia ligands. The partial charges thus obtained have been incorporated into force fields for molecular simulations. Simulations carried out with these force fields justify the need for specialized charge assignments for the metals and their ligands. Copyright © 1990 John Wiley & Sons, Inc.