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

Authors
Besson, M Mihalek, CL
Citation
M. Besson et Cl. Mihalek, Total energy of deoxyguanosine bonded to N-2-acetylaminofluorene by the semi-empirical modified-neglect of differential diatomic overlap method, MUT RES-F M, 473(2), 2001, pp. 211-217
Citations number
27
Categorie Soggetti
Molecular Biology & Genetics
Journal title
MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS
ISSN journal
13861964 → ACNP
Volume
473
Issue
2
Year of publication
2001
Pages
211 - 217
Database
ISI
SICI code
1386-1964(20010220)473:2<211:TEODBT>2.0.ZU;2-1
Abstract
We have computed the total energy surface as a function of two important to rsion angles of the carcinogen N-2-acetylamino-fluorene (AAF) bonded to the carbon C8 of deoxyguanosine using the semi-empirical quantum mechanical me thod, 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 i nvestigators. (C) 2001 Elsevier Science B.V. All rights reserved.