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Electro-Induced processes in thymine and Uracile complexes

Grant number: 15/17273-5
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): December 01, 2015
Effective date (End): September 30, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Kaline Rabelo Coutinho
Grantee:Lucas Medeiros Cornetta
Home Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated scholarship(s):18/02257-2 - Electro-induced processes in 5-BrU(H2O)6 clusters, BE.EP.DR


This project addresses the interactions between electrons and some complexes and derivatives of the nucleobases thymine (T) and uracil (U). These studies are motivated by the damage to biomolecules, such as DNA strand breaks, induced by electron attachment.The proposal considers important novel aspects related to the search for radiosensitizing drugs for cancer treatment and to new experimental techniques developed over the last few years. Specifically, the project addresses: (i) characterization of the transient anion spectra of 5-cyanato-uracil (5-CN-U), 5-thiocyanato-uracil (5-SCN-U), whose potential as radiosentizers was recently pointed out, with the help of scattering calculations performed with the Schwinger Multi-Channel Method (SMC); (ii) the implementation of a hybrid description of the solvent (explicit molecules and electrostatic embedding) to improve the description of electron scattering by solute-water clusters; (iii) the study of the electronic structure of the anionic complexes I^{-}--X (X=T,U), employing bound state techniques, to better understand the pump and probe experiments carried out by the experimental group at Berkeley [Yandell et al .], wherein the dynamics is initiated by the electronic transfer from iodide to the nucleobase.

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
CORNETTA, L. M.; KOSSOSKI, F.; VARELLA, M. T. DO N. Transient anion spectra of the potential radiosensitizers 5-cyanateuracil and 5-thiocyanateuracil. Journal of Chemical Physics, v. 147, n. 21 DEC 7 2017. Web of Science Citations: 2.

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