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DNA photosensitization : modeling the interaction between light and complex molecular systems

Abstract : The work presented in this manuscript is based on the use of molecular modeling, simulation and theoretical chemistry in order to study the photosensitization of DNA; i.e. the enhancement of the sensitivity of DNA to light through the action of a photosensitizing agent. A first aspect has been to study the photophysical and photochemical pathways of several known sensitizers such as nileblue, nilered, BMEMC or an endogenous modified nucleobase, Pyo, in order to understand their mechanisms of photosensitization. The related phenomena that have been observed are electron transfers, triplet-triplet energy transfers, production of solvated electrons and two-photons activations. Moreover, two tools have been developed to study the interaction between photosensitizing agents and DNA; i) a protocol able to provide the binding free energy of drugs in their interaction pockets; ii) a tool based on the semi-empirical Frenkel Hamiltonian to model the electronic circular dichroism of biomacromolecular systems in a straightforward way. Then the effects of photoinduced lesions on the DNA structure and flexibility have been investigated; i.e. cylcopyrimidine dimers (CPD), pyrimidine(6-4)pyrimidone (6-4PP) and cluster abasic sites. Finally the recognition of damaged DNA strands by repair enzymes is presented and the implication on enzymatic activities has been highlighted. The reader can refer to the first section of the manuscript for a popularized presentation of the project context
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Submitted on : Thursday, March 15, 2018 - 5:26:07 PM
Last modification on : Friday, March 16, 2018 - 1:22:49 AM
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  • HAL Id : tel-01735331, version 1



Hugo Gattuso. DNA photosensitization : modeling the interaction between light and complex molecular systems. Theoretical and/or physical chemistry. Université de Lorraine, 2017. English. ⟨NNT : 2017LORR0101⟩. ⟨tel-01735331⟩



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