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)
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