Selection based on MD simulation results.
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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 and SET2 have been defined as CDK2 with different T-loop conformation (see text).1Stay: That means that the peptide is staying in the pocket during the MD simulation.2Key residue and T-loop: Key residues are that Y180, K178of CDK2.3The value in brackets is calculated by Pmfscore.Selection based on MD simulation results.
创建时间：
2015-12-02
