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Molecular Dynamics Simulation
Cyril Reboul and A. Prof. Ashley Buckle, Department of Biochemistry and Molecular Biology
GAD is an essential enzyme involved in the production of a major neurotransmitter inhibitor. It is present in many species, including human, and controls fundamental processes such as neurogenesis. To investigate its mechanistic molecular details, molecular dynamics (MD) simulations are being performed.
The MD simulations provide unique information at an atomistic level not yet accessible to classical experiments. They are computationally intensive and can only be run on massively parallel large scale computer clusters.
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