Identification of Alternate Catalytic Bases In The Class II Active Site of Conifer Resin Acid Diterpene Synthases

This dataset comprises computational modeling data for diterpene cyclases (DTCs), integrating quantum mechanical calculations of minimum-energy structures, first-order saddle points (transition states), and intrinsic reaction coordinate (IRC) analyses performed using Gaussian. In addition, it includes molecular docking scripts and simulation results of terpene intermediates within DTC active sites using Rosetta software suite. The significance of this dataset lies in its integration with experimental data to enable the identification of key catalytic residues in this important enzyme family, thereby providing mechanistic insight and guiding rational enzyme engineering for the generation of novel diterpenoid compounds. File formats are txt, PDB, mole2, log, and com files, as well as Linux based and HML scripts.