First principles effective electronic couplings for hole transfer in natural and size-expanded DNA.

ABSTRACT: Hole transfer processes between base pairs in natural DNA and size-expanded DNA (xDNA) are studied and compared, by means of an accurate first principles evaluation of the effective electronic couplings (also known as transfer integrals), in order to assess the effect of the base augmentation on the efficiency of charge transport through double-stranded DNA. According to our results, the size expansion increases the average electronic coupling, and thus the CT rate, with potential implications in molecular biology and in the implementation of molecular nanoelectronics. Our analysis shows that the effect of the nucleobase expansion on the charge-transfer (CT) rate is sensitive to the sequence of base pairs. Furthermore, we find that conformational variability is an important factor for the

SUBMITTER: Migliore A 

PROVIDER: S-EPMC2737706 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature