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Role of charge transfer states  into the formation of cyclobutane pyrimidine dimers in DNA

Abstract

Photoinduced charge transfer between neighboring bases plays an important role in DNA. One of its important effects is shown in its ability to affect the photochemical yields of the formation of cyclobutane pyrimidine dimer (CPD) products between adjacent pyrimidine bases. In this work we examine how the energies of charge transfer states depend on the sequences of oligonucleotides by using a hybrid quantum and molecular mechanics (QM/MM) methodology combined with the algebraic diagrammatic construction through second order electronic structure method for excited states. Specifically, we examine 10 sequences with guanine being on the 5' or 3' position of two pyrimidine bases. The results show that the energies of charge transfer states are affected by the nature of donor acceptor pair, by the distance between them, and by other electrostatic effects created by the surrounding environment.

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Publication details

The article was received on 17 Nov 2018, accepted on 05 Dec 2018 and first published on 05 Dec 2018


Article type: Paper
DOI: 10.1039/C8FD00184G
Citation: Faraday Discuss., 2018, Accepted Manuscript
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    Role of charge transfer states  into the formation of cyclobutane pyrimidine dimers in DNA

    W. Lee and S. Matsika, Faraday Discuss., 2018, Accepted Manuscript , DOI: 10.1039/C8FD00184G

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