Replication Data for: "Dynamic protonation states underlie carbene formation in ThDP-dependent enzymes: A theoretical study"

DFT calculations on Thiazolium, Thiamine and the TKT cluster models. pKa calculations with explicit water molecules. Cluster calculations are in the directory: Cluster pka calculations are in the directory: pka Calculations on the Thiamine and Thiazolium molecules are in the directories named after the molecule. The subdirectories are organized by the overall charge of the system. The following directories are organized based on the tautomeric form of the Thiamine. For the pKa calculations, the acid and the base directories contain the mentioned form of the molecule under study.