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Challenges in simulating light-induced processes in DNA

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journal contribution
posted on 06.03.2018, 10:08 by Philipp Marquetand, Juan J. Nogueira, Sebastian Mai, Felix Plasser, Leticia Gonzalez
© 2016 by the authors; licensee MDPI, Basel, Switzerland. In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks. We distinguish the different tasks that should be involved in the simulation of a complete DNA strand subject to UV irradiation: (i) stationary quantum chemical computations; (ii) the explicit description of the initial excitation of DNA with light; (iii) modeling the nonadiabatic excited state dynamics; (iv) simulation of the detected experimental observable; and (v) the subsequent analysis of the respective results. We succinctly describe the methods that are currently employed in each of these steps. While for each of them, there are different approaches with different degrees of accuracy, no feasible method exists to tackle all problems at once. Depending on the technique or combination of several ones, it can be problematic to describe the stacking of nucleobases, bond breaking and formation, quantum interferences and tunneling or even simply to characterize the involved wavefunctions. It is therefore argued that more method development and/or the combination of different techniques are urgently required. It is essential also to exercise these new developments in further studies on DNA and subsystems thereof, ideally comprising simulations of all of the different components that occur in the corresponding experiments.

Funding

This work was supported by the Austrian Science Fund FWF (Project P25827) and the VSC Research Center funded by the Austrian Federal Ministry of Science, Research and Economy (bmwfw).

History

School

  • Science

Department

  • Chemistry

Published in

Molecules

Volume

22

Issue

1

Citation

MARQUETAND, P. ...et al., 2016. Challenges in simulating light-induced processes in DNA. Molecules, 22(1): 49.

Publisher

© The Authors. Published by MDPI.

Version

VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution 4.0 International (CC BY 4.0) licence. Full details of this licence are available at: http://creativecommons.org/licenses/ by/4.0/

Acceptance date

21/12/2016

Publication date

2016

Notes

This is an Open Access Article. It is published by MDPI under the Creative Commons Attribution 4.0 Unported Licence (CC BY). Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/

eISSN

1420-3049

Language

en