Reproduction of the Six Selected Protein-Ligand Complex Crystal Structures by Using the Normal-Mode-Analysis-Monitored Energy Minimization Procedure and Docking.
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https://figshare.com/articles/dataset/_Reproduction_of_the_Six_Selected_Protein_Ligand_Complex_Crystal_Structures_by_Using_the_Normal_Mode_Analysis_Monitored_Energy_Minimization_Procedure_and_Docking_/616887
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资源简介：
1Protein Data Bank code;
2number of the conformation-governing rotatable bonds of the ligand;
3number of different ligand conformations obtained using the normal-mode-analysis-monitored energy minimization procedure;
4intermolecular interaction energy calculated by the EUDOC program;
5the van der Waals component of the intermolecular interaction energy;
6the electrostatic component of the intermolecular interaction energy;
7mass-weighted root mean square deviation of the ligand calculated in the absence of the protein partner;
8mass-weighted root mean square deviation of the ligand calculated in complex with the protein partner.
创建时间：
2015-12-02
