Supporting files for the article "Magic methyl effect in RNA catalysis: how tandem ribose 2'-O-methylation in the active site accelerates RNA-catalyzed RNA methylation"

Supporting files for the article "Magic methyl effect in RNA catalysis: how tandem ribose 2'-O-methylation in the active site accelerates RNA-catalyzed RNA methylation". The deposition contains: 1. Classical MD input files: a. Gromacs input files for performing classical molecular dynamics along with necessary structure (.gro) and topology (.top) files, based on the Amber force fields, for the MTR1wt (labelled wt) and MTR1m2 system (labelled 2met). 2. Classical MD production run trajectories used for creating figures in the manuscript (related gro files are included in classicalMD.tar.gz). 3. QM/MM MD input files: a. cp2k input files and basis sets for running unbiased density functional theory (DFT) quantum mechanics (QM)/ molecular mechanics (MM) molecular dynamics (MD) simulations for the MTR1wt (labelled wt) and MTR1m2 system (labelled 2met). b. cp2k and plumed input files for performing QM/MM metadynamics to obtain the free energy profile as a function of U42/Um42 pseudorotational angle. c. cp2k input files for simulating the methylation reaction in MTR1wt and MTR1m2 with QM/MM metadynamics.