CONSTANT-PH MOLECULAR DYNAMICS RATIONALIZES PHOTOINDUCED DECARBOXYLATION IN FLUORESCENT PROTEINS

This dataset contains the simulation files supporting the manuscript “Constant-pH Molecular Dynamics Rationalizes Photoinduced Decarboxylation in Fluorescent Proteins” by J. Cruz-Oliver, J. Civic, B. E. Çetin and J. N. Harvey (KU Leuven). The dataset includes the constant-pH molecular dynamics (CpHMD) and QM/MM TD-DFT calculations used to determine the protonation states of the decarboxylating acidic residues in a set of fluorescent proteins: EGFP, PA-GFP, PSLSSmKate, DsRed (pH 7.4, 8.0 and 9.0), native superfolder GFP (sfGFP), T203D-sfGFP and the singly decarboxylated T203D-sfGFP intermediate (with neutral and anionic chromophore).