Dataset for: Modeling Allosteric Mechanisms of Eukaryotic Type II Topoisomerases
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The set of molecular dynamics trajectories generated and analyzed in the paper "Modeling Allosteric Mechanisms of Eukaryotic Type II Topoisomerases." <strong>Citations should refer directly to the manuscript. </strong> 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.
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Zenodo创建时间：
2023-08-02
