Search for potent and selective inhibitors to Mycobacterium tuberculosis dihydroor...
Establishing x-ray-induced non-local decay as a probe to the first solvation shell
Molecular models for positronic, biological e materials sciences
| Grant number: | 15/17273-5 |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| Start date: | December 01, 2015 |
| End date: | September 30, 2019 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics |
| Principal Investigator: | Kaline Rabelo Coutinho |
| Grantee: | Lucas Medeiros Cornetta |
| Host 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 |
Abstract 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. | |
| News published in Agência FAPESP Newsletter about the scholarship: | |
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