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Faculty Selected Works of Chung Wong
Article
Hydration of Superoxide Studied by Molecular Dynamics Simulation
Journal of Computational Chemistry (1990)
  • Jian Shen, University of Houston
  • Chung F. Wong, University of Houston
  • Andrew J. McCammon, University of Houston
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Abstract
Molecular dynamics was used to study the hydration of superoxide (O). The Helmholtz free energy of hydration of O was estimated by the thermodynamic integration method. The diffusion of O and the water structure around O were also studied. Two water models were used in the calculations and the results were compared to experiments.
Disciplines
Publication Date
July 1, 1990
DOI
10.1002/jcc.540110812
Citation Information
Jian Shen, Chung F. Wong and Andrew J. McCammon. "Hydration of Superoxide Studied by Molecular Dynamics Simulation" Journal of Computational Chemistry Vol. 11 Iss. 8 (1990) p. 1003 - 1008
Available at: http://works.bepress.com/chung-wong/59/