Dataset  Open Computational dataset for spontaneous allosteric binding simulations of BMS-357075 to CDK20

Name: Dataset Open Computational dataset for spontaneous allosteric binding simulations of BMS-357075 to CDK20
Creator: Haixia Zhu
Published: 2026-08-24T01:07:21.439Z
Keywords: Computational Biochemistry

Zhu, Haixia

doi:10.17632/fx2b2r5xkm.1

Dataset Open Computational dataset for spontaneous allosteric binding simulations of BMS-357075 to CDK20

Published: 24 August 2026| Version 1 | DOI: 10.17632/fx2b2r5xkm.1

Contributor:

Haixia Zhu

Description

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.

Dataset Open Computational dataset for spontaneous allosteric binding simulations of BMS-357075 to CDK20

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