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Dimer asymmetry in superoxide dismutase studied by molecular dynamics simulation

✍ Scribed by Mattia Falconi; Ruggero Gallimbeni; Emanuele Paci

Book ID: 104631366
Publisher: Springer Netherlands
Year: 1996
Tongue: English
Weight: 789 KB
Volume: 10
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00124478

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✦ Synopsis

Molecular dynamics (MD) simulations of 100 ps have been carried out to study the active-site behaviour of the Cu,Zn superoxide dismutase dimer (SOD) in water. The active site of each subunit was monitored during the whole simulation by calculating the distances between functional residues and the catalytic copper. The results indicate that charge orientation is maintained at each active site but the solvent accessibility varies. Analysis of the MD simulation, carried out by using the atomic displacement covariance matrix, has shown a different intra-subunit correlation pattern for the two monomers and the presence of inter-subunit correlations. The MD simulation presented here indicates an asymmetry in the two active sites and different dynamic behaviour of the two SOD subunits.

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