A-to-I hyper-editing of dsRNA confers unique conformational dynamics and protein interactions - Molecular Dynamics Data and NMR model

Folders providing data and scripts to reproduce results and anlaysis of the Molecular Dynamics Simulations part of the work: A-to-I hyper-editing of dsRNA confers unique conformational dynamics and protein interactions.The Github.zip file contains an archived version of the github folder: (https://github.com/valeriopiomponi/Inosines_dsRNA), with all input data and topologies used for the simulations, and scripts used for analysis.The "Bias_and_ensembles.zip" file contains all the data needed to run the analysis scripts of the github folder. The "A-to-I_hyperediting_MD_data.zip" contains extended data concerning the simulations, includind the 2 full trajectories. IRNA_model_files.zip: folder containing input and output files of the XPLOR-NIH structure calculations of the hypothetical NMR structural model of I-RNA. In the calculations, NOE, hydrogen bond, dihedral angle and planarity restraints have been used. All restraint files are included. The output of the intitial structure generation, using the "fold.py" script, is found in the directory "fold_output". For the refinement step using the "refine.py" script, the output is found in "refine_output". The resulting 10 lowest energy structures were merged into a single file "IRNA_Best.pdb"