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Partial electrostatic charges for the active center of Cu, Zn superoxide dismutase
Author(s) -
Shen Jian,
Wong Chung F.,
Subramaniam Shankar,
Albright Thomas A.,
McCammon J. Andrew
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110309
Subject(s) - chemistry , partial charge , superoxide dismutase , moiety , copper , imidazole , formate , zinc , ab initio , active center , ligand (biochemistry) , active site , metal , computational chemistry , molecule , enzyme , stereochemistry , organic chemistry , biochemistry , receptor , catalysis
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.