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Molecular Dynamics Simulation of Superoxide Dismutases

The A4V mutant of superoxide dismutase undergoing rearrangement of the dimer on loss of metal.

C.W. Yong
W. Smith
Computational Science and Engineering Department
Daresbury Laboratory

R. Strange
S. Hasnain
Molecule Biophysics Group
Daresbury Laboratory

Computational biology meets with atomic resolution structural biology Obtaining dynamical information from static crystal structures to reveal an essential step in protein self-aggregation Mutations of the enzyme Cu-Zn superoxide dismutase (SOD1) are implicated in motor neuron disease, or amyotrophic lateral sclerosis. In research published in PNAS, we have used the atomic resolution structure of SOD1 to address the molecular dynamics of the functional dimer and how the experimentally observed self-aggregations of metal-depleted mutant protein may arise. The results have implications for the role of de-metallated wild-type SOD1 in sporadic cases of ALS, for which the molecular cause still remains undiscovered. This work reports a collaboration between the Molecule Biophysics Group and STFC's Computational Science and Engineering Department and used the HPCx at Daresbury. Read more here.

References

[1] Strange, R.W., Yong, C., Smith, W., Hasnain, S.S. PNAS 104(24), 10040-10044 (2007).

 

 
For more information about the work of the Computational Chemistry Group please contact Paul Sherwood p.sherwood@dl.ac.uk.

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