Computational dataset for spontaneous allosteric binding simulations of BMS-357075 to CDK20
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资源简介：
This dataset contains computational data supporting the molecular dynamics study of spontaneous binding of BMS-357075 to human CDK20. The deposited files include initial structures, molecular dynamics input files, representative protein-ligand conformations, processed trajectories, and raw analysis data for RMSD, RMSF, hydrogen-bond, MM-PBSA, free energy landscape, clustering, and pocket characterization analyses.
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Zenodo创建时间：
2026-06-26
