Ao. Colson et Md. Sevilla, ELUCIDATION OF PRIMARY RADIATION-DAMAGE IN DNA THROUGH APPLICATION OFAB-INITIO MOLECULAR-ORBITAL THEORY, International journal of radiation biology, 67(6), 1995, pp. 627-645
Citations number
162
Categorie Soggetti
Radiology,Nuclear Medicine & Medical Imaging","Nuclear Sciences & Tecnology
This review summarizes the results of recent ab initio molecular orbit
al calculations performed on DNA constituents that attempt to further
our understanding of the radiation-induced damage to DNA. The results
reviewed include calculations performed on the four individual DNA bas
es, the base pairs in gas phase and modelled aqueous phase, the deoxyr
ibose moiety, and a portion of the sugar-phosphate backbone. The empha
sis is on the electron affinities and ionization potentials of the rad
ical species calculated under various conditions (i.e. gas phase, aque
ous phase, proton transfer, base stacking), as it has been shown that
the initial ion radical distribution is largely a function of these tw
o properties. Theoretical studies of the electronic excited states of
the individual bases and radioprotection of the biomolecule by Various
thiol compounds are also reviewed. Finally, a summary is provided to
allow for further elaboration of the current model for radiation damag
e to DNA and to show the present advantages and limitations of ab init
io theory in the investigation of such processes.