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Volume 216, 2019
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Role of charge transfer states into the formation of cyclobutane pyrimidine dimers in DNA

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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 using a hybrid quantum and molecular mechanics (QM/MM) methodology combined with the algebraic diagrammatic construction through a 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 the donor acceptor pair, by the distance between them, and by other electrostatic effects created by the surrounding environment.

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

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Submitted
17 Nov 2018
Accepted
05 Dec 2018
First published
05 Dec 2018

Faraday Discuss., 2019,216, 507-519
Article type
Paper
Author version available

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

W. Lee and S. Matsika, Faraday Discuss., 2019, 216, 507
DOI: 10.1039/C8FD00184G

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