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Superoxide dismutase: Fluctuations in the structure and solvation of the active site channel studied by molecular dynamics simulation

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

Publisher
Wiley (John Wiley & Sons)
Year
1989
Tongue
English
Weight
609 KB
Volume
28
Category
Article
ISSN
0006-3525

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✦ Synopsis

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.

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