Published February 29, 2024
| Version v1
Dataset
Open
Identification of an Allosteric binding Site in MetAP-II using Adaptive Bandit Molecular Dynamics Simulations and Markov State Models
Authors/Creators
- 1. 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
- 2. UCL School of Pharmacy, University College London, London, WC1N 1AX, U.K
- 3. UCL Centre for Advanced Research Computing, University College London, London, WC1H 9RN, U.K
Description
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.
Files
Data_MetAP-II_MSM.zip
Files
(8.0 GB)
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md5:e316d2029ce62f6a086c95c36a9bbb1d
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