| Full text | |
| Author(s): |
de Faria, Jhaison C.
;
Paupitz, Ricardo
;
van Duin, Adri C. T.
;
Bernal, Mario A.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 18, n. 11, p. 9-pg., 2022-11-08. |
| Abstract | |
The early DNA damage induced by ionizing radiation depends on how ionizing particles transfer energy to this molecule and the surrounding medium, mostly water. In preliminary studies, we found that the energy transferred by a 4 keV proton to a cytosine??? guanine base pair in a classical simulation collision using the ReaxFF potential is much smaller than that obtained by a quantum calculation using time-dependent density functional theory (TDDFT). We observed that there are two main reasons for that: no accurate force-field for this situation and problems while dealing with the proton charge during the collision. Here, we only focus on the interaction potential. We calibrated the van der Waals energy term of the ReaxFF potential using TDDFT calculations and a genetic algorithm, specifically for the interaction of a proton with the DNA constituent atoms (carbon, hydrogen, phosphorus, nitrogen, and oxygen). We obtained a significant improvement in the interaction potential and, consequently, in the scattering angle of the proton colliding with the target atoms in question. However, we conclude that despite the improvement for the force-field and scattering angle, the classical charge equilibration method should also be improved to properly describe the proton-DNA collision process. (AU) | |
| FAPESP's process: | 11/51594-2 - Development of a computational system for the simulation of the interaction of ionizing radiations with the human genetic material |
| Grantee: | Mario Antonio Bernal Rodriguez |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| FAPESP's process: | 18/15316-7 - Study of the interaction of heavy charged particles with DNA using computational methods |
| Grantee: | Mario Antonio Bernal Rodriguez |
| Support Opportunities: | Research Grants - Young Investigators Grants - Phase 2 |
| FAPESP's process: | 15/21873-8 - Establishment and application of methodologies for optimizing imaging techniques in digital radiology |
| Grantee: | Alessandra Tomal |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 20/08647-7 - Developments of X-ray characterization techniques and application in quantitative neuroscience |
| Grantee: | Jean Rinkel |
| Support Opportunities: | Regular Research Grants |