Replication Data for: Gaseous Inhibition of the Transsulfuration Pathway by Cystathionine β-Synthase

A set of files for replication of the quantum chemical calculations and molecular dynamics simulations in a study on gas signalling by a heme protein. For the quantum chemical calculations, B3LYP/def2-TZVP//def2-SVP optimised geometries are included. For the molecular dynamics simulations, starting geometries in GROMACS-format are provided as well as the protonation states of all titratable amino acids and the complete forcefield parameters, including those for the pyridoxal 5'-phosphate cofactor, NO gas, and heme-bound cysteine.