π –stacking effects on the EPR parameters of a prototypical DNA spin label
2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 25, 10466-10471 p.Article in journal (Refereed) Published
The character and value of spin labels for probing environments like double-stranded DNA depends on the degree of changeof the spin Hamiltonian parameters of the spin label induced by the environment. Herein we provide a systematic theoreticalinvestigation of this issue, based on a density functional theory method applied to a spin labeled DNA model system, focusingon the dependence of the EPR properties of the spin label on the π stacking and hydrogen bonding that occur upon incorporatingthe spin label into selected base pair inside DNA. It is found that the EPR spin Hamiltonian parameters of the spin label is onlynegligibly affected by its incorporation into DNA, when compared to the its free form. This result gives theoretical ground forthe common empirical assumption regarding the behaviour of spin Hamiltonian parameters made in EPR based measurementsof distance between spin labels incorporated into DNA.
Place, publisher, year, edition, pages
RSC Publishing, 2013. Vol. 15, no 25, 10466-10471 p.
EPR, spin labels, DNA
Research subject SRA - E-Science (SeRC)
IdentifiersURN: urn:nbn:se:kth:diva-119514DOI: 10.1039/C3CP51129DISI: 000319943200050ScopusID: 2-s2.0-84881088674OAI: oai:DiVA.org:kth-119514DiVA: diva2:611235
FunderEU, FP7, Seventh Framework Programme, RI-283493Swedish e‐Science Research Center
This work was granted access to the HPC resources of MonteRosa/Swiss National High-Performance Centre made avail-able within the Distributed European Computing Initiative bythe PRACE-2IP, receiving funding from the European Com-munity Seventh Framework Programme (FP7/2007-2013) un-der grant agreement no. RI-283493.
QC 201304222013-05-072013-03-152013-12-11Bibliographically approved