Calibration of the REAX force field for the proton-atom interactions

• Grant number: 20/02348-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: May 01, 2020
• End date: April 30, 2022
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Mario Antonio Bernal Rodriguez
• Grantee: João Guilherme Rivera Santiago
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 18/15316-7 - Study of the interaction of heavy charged particles with DNA using computational methods, AP.JP2

Abstract

The interaction of ionizing particles with DNA lead to biological damage, including cancer. Paradoxically, such radiations can be used to treat this disease, area known as Radiation Therapy. Along the last decade, the use of proton beams to treat cancer patient has increased very fast. However, the mechanisms involved in the DNA damage are not well understood yet. In this project, the interaction of heavy charged particles with the DNA, from protons to carbon ions. We aim at understanding the physico-chemical mechanisms associated to the early DNA damage. For this, classical and quantum molecular dynamics techniques will be used. The collision of these projectiles with the DNA at various energies and impact parameters, will be studied. This way, the relation between the energy transfer and the severity of the DNA damage would be established. The information extracted from these calculations will be used for improving the biophysical models we have developed for the estimation of the relative biological effectiveness of heavy charged particles. Thi is an important issue in hadrontherapy and the aero-space industry.

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)

SANTIAGO, JOAO; DE FARIA, JHAISON C.; SAN-MIGUEL, MIGUEL; BERNAL, MARIO A.. A TD-DFT-Based Study on the Attack of the OH center dot Radical on a Guanine Nucleotide. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 23, n. 17, p. 9-pg., 2022-09-01. (20/02348-8, 18/15316-7, 15/21873-8, 20/08647-7, 11/51594-2)