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Communication Techniques and Technology Transfer 2016-2017

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Sílvia Escayola GordilsDeveloping New Tools to Study Excited

States in DNA

Sílvia Escayola Gordils � @silviaescayola � www.silviaescayola.wordpress.com


DNA is an essen6al molecule and it is composed of small organic molecules, the nucleobases, which can undergo photochemical reac6ons


To study photochemical reac6ons we have to take into account the excited states of the molecule and the crossings between different states


The crossing points between different PES (Poten6al Energy Surface) are known as conical intersec6ons, and are very important in order to determine the reac6vity of the molecule


The treatment of these elements of the poten6al energy surface only can be done computa6onally using methods based on quantum mechanics


But even we have the tools to do it, nowadays there is not enough computa6onal power to treat big systems like DNA, and we have to find simplified models instead


For this reason there are combined methods that allow us to divide the system in different layers, like an onion. And treat each part at different levels of theory


Using this strategy, the most relevant part for the reac6vity can be treated with a quantum mechanics method and the environment with a cheaper method


However, these combined methods do not include all the tools needed to op6mize conical intersec6ons and some implementa6ons of the code have to be made


The modifica6ons of the code have to be tested using some simplified models like nucleobases or nucleo6des and also with more demanding models like DNA strands

Energy Differen

ce (S

1-‐S 0)

in hartree

No. of Microitera6ons cycle


Finally, we analyze the results obtained, which indicates that there is an improvement of the conical intersec6on op6miza6on process. So, we have achieved a good tool to study DNA systems

Thanks for your attention

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