An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study

This dataset contains the transition state structures and intermediate structures of CYP199A4 oxidation of two substrates, 4-isopropylbenzoic acid and 4-cyclohexylbenzoic acid, that were calculated using the ONIOM method in Gaussian 16 using the following geometry optimisation method:ONIOM-ME(uB3LYP/6-31G(d)(H,C,N,O,S)+LANL2DZ(Fe):AMB(ff14sb+gaff)). Files are in PDF format. This is data associated with the publication entitled "An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study" by Kirk et al.