Thursday 5 January 2017

Simulating Light-Induced Processes in DNA

We planned to write a short perspective of our experience of simulating UV excitations in DNA but ended up with a quite comprehensive article: "Challenges in Simulating Light-Induced Processes in DNA", which just appeared in the journal Molecules. The aim of this work was to illustrate the different tasks that are involved in the simulation of DNA and its components: (i) quantum chemistry, (ii) description of the excitation processes, (iii) nonadiabatic dynamics, (iv) comparison to experiment, and (v) analysis of the results. In all these cases significant challenges can occur, and a wide range of methods to tackle these have been developed by numerous researchers. For someone entering the field or even for active researchers, it is sometimes difficult to keep all this in mind. We hope that this new article will be provide a useful summary of the work that has been done.

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