We have computed the total energy as a function of six important torsion angles of the carcinogen N-2-acetylaminofluorene (AAF) bonded to the nitrogen N2 of deoxyguanosine using the semiempirical quantum mechanical method AM1. One global minimum and one local minimum are found separated by a modest barrier. We have computed the normal-mode frequencies of the relevant torsional motions and have determined the rate of conversion between the two minima.
|Original language||English (US)|
|Number of pages||9|
|Journal||Journal of Biological Physics|
|State||Published - Aug 24 2004|