Ab initio Simulation of ATP Kinase


Structure of an enzyme
with ATP in its active site.

Hydrogen atoms are not shown.
(The data is taken from the BNL Protein Database, 1atp.pdb)

Whole structure



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Active site



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Closer look



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A Model System

The structure is calculated using the local density approximation.

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Ab initio Molecular Dynamics of ATP Kinase (Video)