Total energy of deoxyguanosine bonded to N-2-acetylaminofluorene by the semi-empirical modified-neglect of differential diatomic overlap method

Abstract

We have computed the total energy surface as a function of two important torsion angles of the carcinogen N-2-acetylaminofluorene (AAF) bonded to the carbon C8 of deoxyguanosine using the semi-empirical quantum mechanical method, MNDO. One global minimum and one local minimum are found separated by an appreciable barrier. The equilibrium geometries show the rearrangement of AAF and the base consistent with experimental observations of previous investigators.