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

Jian Shen; Shankar Subramaniam; Chung F. Wong; J. Andrew Mccammon

doi:10.1002/bip.360281205

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

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

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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.

Original language	American English
Journal	Biopolymers
Volume	28
DOIs	https://doi.org/10.1002/bip.360281205
State	Published - Dec 1 1989
Externally published	Yes

Disciplines

Inorganic Chemistry

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

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. ",

author = "Jian Shen and Shankar Subramaniam and Wong, {Chung F.} and Mccammon, {J. Andrew}",

note = "Biopolymers. 1989 Dec;28(12):2085-96. Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, U.S. Gov't, P.H.S.",

year = "1989",

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doi = "10.1002/bip.360281205",

language = "American English",

volume = "28",

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T1 - Superoxide Dismutase: Fluctuations in the Structure and Solvation of the Active Site Channel Studied by Molecular Dynamics Simulation

AU - Shen, Jian

AU - Subramaniam, Shankar

AU - Wong, Chung F.

AU - Mccammon, J. Andrew

N1 - Biopolymers. 1989 Dec;28(12):2085-96. Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, U.S. Gov't, P.H.S.

PY - 1989/12/1

Y1 - 1989/12/1

N2 - 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.

AB - 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.

UR - https://www.ncbi.nlm.nih.gov/pubmed/2605312

U2 - 10.1002/bip.360281205

DO - 10.1002/bip.360281205

M3 - Article

VL - 28

JO - Biopolymers

JF - Biopolymers

ER -

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

Abstract

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