AM1 Study of N-2-Acetylaminofluorene bonded to Deoxyguanosine at the Minor Adduct Site |
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| Authors: | M Besson EP Batchelor |
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| Institution: | (1) Department of Physics, Villanova University, Villanova, Pennsylvania 19085, USA;(2) Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA |
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| Abstract: | We have computed the total energy as a function of six important torsion angles of the carcinogen N-2-acetylaminofluorene (AAF) bonded to thenitrogen 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 betweenthe two minima. |
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| Keywords: | deoxyguanosine N-2-ac |
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