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Communication Dans Un Congrès Année : 2019

Mapping DNA-Photosensitizers Interaction In and Out the Nucleosome

Elise Dumont

Résumé

Formation and repair of DNA lesions embraces a rich and combinatorial chemistry, where atomic-scale simulations are most helpful to complement and expand experimental evidences. This biopolymer constitutes a critical testcase at the crossroad of several timely methodological developments of GPU-accelerated MD codes, polarizable force fields and multiscale approaches [1]. I will present our recent efforts to achieve a robust, computationally-driven description of photosensitizers interacting with DNA. Intensive molecular dynamics allow to map the hot spots for DNA lesion induction and delineate rule-of-thumbs for the non-covalent forces that drive sequence recognition [2]. This allows to build DNA-photosensitizer structures, palliating the absence of NMR or X-ray data for labile drugs, and investigate triplet-triplet energy transfer [3], probe new excited-state mechanisms for DNA photostability [4] and rationalize the DNA-dependent photochemistry of DNA drugs [4] owing to QM/MM-MD schemes. The computational efficiency of the MD-then/QM/MM schemes allows to tackle to chemistry within the nucleosome that unveil interactions between DNA defects and histone tails. [1] (a) C. Zhang et al., J Chem Theory Comput., 2018, 14:2084-2108 ; (b) I. Ivani et al., Nat. Methods. 2016, 13:55-58 [2] E. Bignon et al., Chem. Eur. J., 2017, 23:12845-12852 [3] E. Dumont et al., J. Phys. Chem. Lett, 2015, 6:576-580 [4] A. Francés-Monerris et al., Chem. Sci., 2018, 9:7902-7911

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Chimie
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Dates et versions

hal-02308281 , version 1 (08-10-2019)

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  • HAL Id : hal-02308281 , version 1

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Elise Dumont. Mapping DNA-Photosensitizers Interaction In and Out the Nucleosome. Molecular and materials simulation at the turn of the decade: celebrating 50 years of CECAM, Sep 2019, Lausanne, Switzerland. ⟨hal-02308281⟩
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