MD simulations of CDK2-peptide docking decoys.
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RANK: The rank of the protein-peptide model sorted by AutoDock binding energy. Methods: Frequency, Pmfscore and AutoDock (details see table 2).SET1, SET2 and SET3 have been defined as CDK2 with different T-loop conformation (see text).CONTROL: The previous experimental result [20] shows that TAALS and LAALS bound to unphosplorylated form of CDK2, but TAALD not.Stay: That means that the peptide is staying in the pocket during the MD simulation.MD simulations of CDK2-peptide docking decoys.
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2015-12-02
