Abstract:
:A theoretical study is presented of the energetic and structural properties of covalent adducts of benzo[a]pyrene and a DNA fragment. Energy optimisation is performed with the use of minimiser with constraints and an advanced semiempirical energy formula. Three types of adducts are studied: an external complex with the benzopyrene located in the DNA minor groove and two types of intercalative complexes with the carcinogen situated on the 3' side and 5' side of the covalently bound guanine. For each of the adducts the effects of DNA base sequence are examined. It is shown that the results for the intercalative complex with the carcinogen situated on the 5' side of the modified guanine correlate with the experimentally determined sequence preference.
journal_name
J Biomol Struct Dynjournal_title
Journal of biomolecular structure & dynamicsauthors
Zakrzewska K,Pullman Bdoi
10.1080/07391102.1987.10507682subject
Has Abstractpub_date
1987-04-01 00:00:00pages
845-58issue
5eissn
0739-1102issn
1538-0254journal_volume
4pub_type
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journal_title:Journal of biomolecular structure & dynamics
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