An integrated approach including docking, MD simulations, and network analysis highlights the action mechanism of the cardiac hERG activator RPR260243

500 ns MD trajectories of the hERG bound states (protein and ligand) used for the analyses discussed in the paper. There are three replica for each system. The trajectories can be visualized using molecular visualization programs such as Pymol or VMD uploading the PDB and the DCD file.

Related Organizations

Sapienza University of Rome
Italy
Alma Mater Studiorum University of Bologna
Italy

Keywords

hERG

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