Published May 2, 2022
| Version v1
Dataset
Open
Molecular Dynamics simulation dataset for : Hypoxia increases the methylated histones to prevent histone clipping and redistribution of heterochromatin during Raf-induced senescence.
Authors/Creators
- 1. Department of Life Science, University of Seoul, Seoul 02504, Korea
- 2. Department of Chemistry, Korea University, Seoul 02841, Republic of Korea
- 3. Department of Computer Science, Hanyang University, Seoul 04763, Korea
- 4. Department of Genetics, College of Medicine, Hanyang University, Seoul 04763, Korea
- 5. Department of Applied Chemistry, University of Seoul, Seoul 02504, Korea
Description
Files are Initial structures of Cathepsin L(CTSL) with histone H3 peptides (naive and K23me3) and their Molecular Dynamics simulation trajectories. AutoDock Vina and Charmm were used in H3 peptide docking.
Wild type CTSL was modeled with apo-Cathepsin L C25A mutant(PDB ID : 3K24) using Charmm-GUI. Trimethylated histone H3 peptide was generated with PyMol. H3 peptide Molecular Dynamics simulations were performed with GPU-accelerated OpenMM.