Published August 2, 2023
| Version v1
Dataset
Open
Dataset for: Modeling Allosteric Mechanisms of Eukaryotic Type II Topoisomerases
Authors/Creators
- 1. Department of Physics, Illinois Institute of Technology, Chicago, USA
- 2. Pharmaceutical Sciences Department, University of Illinois at Chicago
- 3. Departments of Physics and Biology, Illinois Institute of Technology, Chicago, USA
Description
The set of molecular dynamics trajectories generated and analyzed in the paper "Modeling Allosteric Mechanisms of Eukaryotic Type II Topoisomerases." Citations should refer directly to the manuscript.
The uploaded zip file "trajectory_data.zip" contains trajectories for the (1) ATP (2) ADP (3) Apo (4) D26N (5) R1128G and (6) D26N/R1128G h3k9ac systems. In each directory is 5 XTC files, which correspond to the trajectories for the 5 different simulations performed for each system, along with an AMBER-formated PRMTOP file. Solvent molecules were removed from each file, and trajectories were strided such that there is one frame per 100 ps.