Identification of an Allosteric binding Site in MetAP-II using Adaptive Bandit Molecular Dynamics Simulations and Markov State Models

Name: Identification of an Allosteric binding Site in MetAP-II using Adaptive Bandit Molecular Dynamics Simulations and Markov State Models
Creator: UCL Centre for Advanced Research Computing, University College London, London, WC1H 9RN, U.K; UCL School of Pharmacy, University College London, London, WC1N 1AX, U.K; Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, Pakistan
Published: 2024-02-29T00:00:00+08:00

Zenodo2024-02-29 更新2026-04-07 收录

蛋白质变构调节计算

分子动力学模拟

数据链接：

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资源简介：

These are the trajectories and PDB files for APO and Ligand-bound MetAP-II along with the metastable states of APO, Ligand-bound, and combined trajectories for both systems in PDB format.

提供机构：

UCL Centre for Advanced Research Computing, University College London, London, WC1H 9RN, U.K; UCL School of Pharmacy, University College London, London, WC1N 1AX, U.K; Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, Pakistan

创建时间：

2024-02-29