AM1 study of N-2-acetylaminofluorene bonded to deoxyguanosine at the minor adduct site

M. Besson, E. P. Batchelor

Research output: Contribution to journalArticlepeer-review

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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 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 languageEnglish (US)
Pages (from-to)161-169
Number of pages9
JournalJournal of Biological Physics
Volume30
Issue number2
DOIs
StatePublished - Aug 24 2004
Externally publishedYes

Keywords

  • N-2-ac
  • deoxyguanosine

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