Total energy of deoxyguanosine bonded to N-2-acetylaminofluorene by the semi-empirical modified-neglect of differential diatomic overlap method.
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.
Besson
M
M
Department of Physics, Villanova University, Villanova, PA 19085, USA. mbesson@villanova.edu
Mihalek
C L
CL
D015073:2-Acetylaminofluorene / Q000737:chemistry*; D001696:Biomechanical Phenomena; D002273:Carcinogens / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D003849:Deoxyguanosine / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D013816:Thermodynamics
D002273:Carcinogens; D004247:DNA; D015073:2-Acetylaminofluorene; D003849:Deoxyguanosine