ESR 10: Davide Avagliano

Simulation of Photo-controlled DNA Binding and Damage

Host: Prof. Leticia González

B10: Institute of Theoretical Chemistry

LightDyNAmics Research

My aim is to carry out advanced quantum chemical and dynamical simulations on spiropyran derivatives embedded in DNA. After the theoretical design of spiropyran dyes able to efficiently induce DNA photodamage, the goal is to unravelling the underlying mechanisms behind the mode of action of spiropyrans. In particular, I will focus on photo-isomerization, DNA binding, excited-state electron transfer and energy transfer.

Scientific Background

  • Bachelor Degree in Chemistry, “Sapienza University of Rome”
  • Master of Science in Chemistry, “Sapienza University of Rome”
  • Area of interest: Theoretical Chemistry, Computational Chemistry, Physical Chemistry.

Scientific Publications

  1. Maria Elena Castellani (ESR9), Davide Avagliano (ESR10), Leticia González, Jan R. R. Verlet (2020) Site-Specific Photo-oxidation of the Isolated Adenosine-5′-triphosphate Dianion Determined by Photoelectron Imaging. The Journal of Physical Chemistry Letters
  2. Maria Elena Castellani (ESR9), Davide Avagliano (ESR10), Leticia González, Jan R. R. Verlet (2021) Ultrafast Dynamics of the Isolated Adenosine-5′-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging. The Journal of Physical Chemistry A
  3. Davide Avagliano (ESR10), Pedro A. Sánchez-Murcia, Leticia González (2019) DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics. Physical Chemistry Chemical Physics
  4. Davide Avagliano (ESR10), Pedro A. Sánchez-Murcia, Leticia González (2019) Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA. Physical Chemistry Chemical Physics
  5. Davide Avagliano (ESR10), Pedro A. Sánchez-Murcia, Leticia González (2020) Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran Probes. Chemistry a European Journal
  6. Davide Avagliano (ESR10), Sara Tkaczyk, Pedro A. Sánchez-Murcia, Leticia González (2020) Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics. The Journal of Physical Chemistry Letters
  7. Davide Avagliano (ESR10), Matteo Bonfanti, Marco Garavelli, Leticia González (2021) QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. Journal of Chemical Theory and Computation
  8. Pascal Heim, Sebastian Mai, Bernhard Thaler, Stefan Cesnik, Davide Avagliano (ESR10), Dimitra Bella-Velidou, Wolfgang E. Ernst, Leticia González, Markus Koch (2020) Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States. The Journal of Physical Chemistry Letters

This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie grant agreement No 765266.

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