Experimental and molecular modelling data from the study of 46mer DNAzyme

Here we are providing access to experimental and molecular dynamics (MD) simulation data from the study of 46mer DNAzyme. <br> <strong>Experimental data:</strong> NMR experiments for the determination of the diffusion coefficients of the c4, s4, c4s4 without and with Copper(II). (NMR.zip) EPR/ESR experiments, both 1D and 2D, for the determination of g-factors and hyperfine couplings with Cu2+ Mass spectroscopy for the analysis of DNA fragments before and after the cleavage reactions <br> <strong>Molecular dynamics data:</strong> Atomic pdb models of 46mer DNAzyme with (46m_WithCU.pdb) and without Cu2+ ions (46m_WithoutCU.pdb) Ten trajectories/replicas of 46mer DNAzyme with Cu2+ ions (1-10 46m-WithCU-500ns_dt100ps.xtc) Three trajectories/replicas of 46mer DNAzyme without Cu2+ ions (1-3 46m-WithoutCU-500ns_dt100ps.xtc) <br> Each replica contains 500 nanaoseconds of simulation data sampled at 100 picosecond intervals. Simulations were done using GROMACS2020 package using parmbsc1 forcefield on JADE2 cluster. <br> This project made use of time on HPC granted via the UK High-End Computing Consortium for Biomolecular Simulation, HECBioSim (http://hecbiosim.ac.uk), supported by EPSRC (grant no. EP/R029407/1). EPR experiments were supported by financial support from the IR INFRANALYTICS FR2054.