Challenges in Simulating Light-Induced Processes in DNA

Challenges in Simulating Light-Induced Processes in DNA

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 irradia...

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Bibliographic Details
Main Authors: Philipp Marquetand, Juan J. Nogueira, Sebastian Mai, Felix Plasser, Leticia González
Format: Article
Language:English
Published: MDPI AG 2016-12-01
Series:Molecules
Subjects:
DNA
photochemistry
excited states
simulation
electronic structure
ab initio molecular dynamics
QM/MM
theoretical chemistry
Online Access:http://www.mdpi.com/1420-3049/22/1/49

Internet

http://www.mdpi.com/1420-3049/22/1/49

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