Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual de Campinas (UNICAMP)-
Autor(es): dc.contributorPenn State University-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorDe Faria, Jhaison C.-
Autor(es): dc.creatorPaupitz, Ricardo-
Autor(es): dc.creatorVan Duin, Adri C. T.-
Autor(es): dc.creatorBernal, Mario A.-
Data de aceite: dc.date.accessioned2025-08-21T18:33:46Z-
Data de disponibilização: dc.date.available2025-08-21T18:33:46Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2022-11-07-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.jctc.2c00756-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/246262-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/246262-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionInstituto de Física Gleb Wataghin Universidade Estadual de Campinas, SP-
Descrição: dc.descriptionDept. of Mech. Eng. Chem. Eng. Eng. Sci. and Mechanics Chem. Materials Science and Engineering Penn State University, University Park-
Descrição: dc.descriptionInstituto de Geociências e Ciências Exatas de Rio Claro Universidade Estadual Paulista Júlio de Mesquita Filho, SP-
Descrição: dc.descriptionInstituto de Geociências e Ciências Exatas de Rio Claro Universidade Estadual Paulista Júlio de Mesquita Filho, SP-
Formato: dc.format6463-6471-
Idioma: dc.languageen-
Relação: dc.relationJournal of Chemical Theory and Computation-
???dc.source???: dc.sourceScopus-
Título: dc.titleEvaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.