"Superoxide Dismutase: Fluctuations in the Structure and Solvation of the Active Site Channel Studied by Molecular Dynamics Simulation" by Jian Shen

Article

Superoxide Dismutase: Fluctuations in the Structure and Solvation of the Active Site Channel Studied by Molecular Dynamics Simulation

Biopolymers (1989)

Jian Shen, University of Houston
Shankar Subramaniam, University of Houston
Chung F. Wong, University of Houston
J. Andrew Mccammon, University of Houston

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Abstract

The molecular dynamics (MD) simulation of superoxide dismutase (SOD) in water is carried out for a total of 23 ps. The simulation system is a 26 A sphere centered at the active site of SOD, including 1602 atoms from SOD and 1761 water molecules. There is no gross deviation from the x-ray structure for the average MD structure. The structure and potential fluctuations around the active site are examined. The results provide new insight to the interactions between SOD and its substrate superoxide.

Disciplines

Inorganic Chemistry

Publication Date

December 1, 1989

DOI

10.1002/bip.360281205

Citation Information

Jian Shen, Shankar Subramaniam, Chung F. Wong and J. Andrew Mccammon. "Superoxide Dismutase: Fluctuations in the Structure and Solvation of the Active Site Channel Studied by Molecular Dynamics Simulation" Biopolymers Vol. 28 Iss. 12 (1989) p. 2085 - 2096
Available at: http://works.bepress.com/chung-wong/70/