Next Article in Journal
Retro-Curcuminoids as Mimics of Dehydrozingerone and Curcumin: Synthesis, NMR, X-ray, and Cytotoxic Activity
Next Article in Special Issue
How Does Thymine DNA Survive Ultrafast Dimerization Damage?
Previous Article in Journal
Synthesis and Single Crystal Structures of Substituted-1,3-Selenazol-2-amines
Previous Article in Special Issue
Stereoselective Fluorescence Quenching in the Electron Transfer Photooxidation of Nucleobase-Related Azetidines by Cyanoaromatics
Article Menu
Issue 1 (January) cover image

Export Article

Open AccessPerspective
Molecules 2017, 22(1), 49; doi:10.3390/molecules22010049

Challenges in Simulating Light-Induced Processes in DNA

Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria
*
Author to whom correspondence should be addressed.
Academic Editor: Carlos E. Crespo-Hernández
Received: 18 November 2016 / Revised: 14 December 2016 / Accepted: 21 December 2016 / Published: 29 December 2016
(This article belongs to the Special Issue Experimental and Computational Photochemistry of Bioorganic Molecules)
View Full-Text   |   Download PDF [416 KB, uploaded 29 December 2016]

Abstract

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. View Full-Text
Keywords: DNA; photochemistry; excited states; simulation; electronic structure; ab initio molecular dynamics; QM/MM; theoretical chemistry DNA; photochemistry; excited states; simulation; electronic structure; ab initio molecular dynamics; QM/MM; theoretical chemistry
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Marquetand, P.; Nogueira, J.J.; Mai, S.; Plasser, F.; González, L. Challenges in Simulating Light-Induced Processes in DNA. Molecules 2017, 22, 49.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top