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Faculty Selected Works of Chung Wong
Article
Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase
Journal of Computational Chemistry (1990)
  • Jian Shen, University of Houston
  • C. F. Wong, University of Houston
  • Shankar Subramaniam, University of Illinois at Urbana–Champaign
  • T. A. Albright
  • J. A. Mccammon, University of Illinois at Urbana–Champaign
Link
Abstract
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.
Disciplines
Publication Date
April 1, 1990
DOI
10.1002/jcc.540110309
Citation Information
Jian Shen, C. F. Wong, Shankar Subramaniam, T. A. Albright, et al.. "Partial Electrostatic Charges for the Active Center Of Cu, Zn Superoxide Dismutase" Journal of Computational Chemistry Vol. 11 Iss. 3 (1990) p. 346 - 350
Available at: http://works.bepress.com/chung-wong/63/