Dataset for QM/MM, DFT, and MD coordinates of WT and mutants of R2e in various redox states

QM/MM, DFT, and MD coordinates of WT and mutants of R2e in various redox states.MD simulations, each folder contains initial psf/pdb and NAMD configuration file, restart files and a few MD frames ./MD_DOPA_radical --L183A --Q91L --Q91S --WT./MD_DOPA_reduced./MD_Y126_State###################################################DFT-models:./QM-Cluster --radical-D212N --radical-WT --README --reduced-D212N --reduced-WT###################################################QM/MM simulations - contains optimized QM/MM model:./QMMM --D212N_inplane_water_QMMM_minimized.pdb --D212N_outofplane_water_QMMM_minimized.pdb --DOPA_radical_inplace-water_QMMM_minimized.pdb --DOPA_radical_outofplane-water_QMMM_minimized.pdb --DOPA_reduced_radical-like-conf_QMMM_minimized.pdb --XFEL_reduced_QMMM_minimized.pdb