Total energy of deoxyguanosine bonded to N-2-acetylaminofluorene by the semi-empirical modified-neglect of differential diatomic overlap method.
نویسندگان
چکیده
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.
منابع مشابه
KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER
Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...
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ورودعنوان ژورنال:
- Mutation research
دوره 473 2 شماره
صفحات -
تاریخ انتشار 2001