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Molecular Computational Methods for Studying the Effects of Radiation on Human Beings

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".

Deadline for manuscript submissions: 20 February 2025 | Viewed by 695

Special Issue Editor


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Guest Editor
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Campinas 13083-859, SP, Brazil
Interests: computational radiobiology; development of biophysical models for studying early DNA damage induced by ionizing radiation; classical and quantum molecular dynamics

Special Issue Information

Dear Colleagues,

Ionizing radiations have the capacity to damage DNA both by direct impact and by producing reactive chemical species that may attack this important cellular structure. Computational methods can shed light on the physico-chemical mechanisms involved in early DNA damage induction. In addition, these methods can support the development of radiobiological models demanded by the clinical use of these radiations, mainly during cancer radiation therapy. This problem is of primordial importance in the area of radiation protection, which is fed by knowledge on the radiobiological effectiveness of a wide range of ionizing particles, such as photons, electrons, light and heavy ions, and neutrons.

This Special Issue aims at publishing original and review papers addressing matters such as the development of geometrical models of human genetic material, building of biophysical models for describing early DNA damage (including the DNA repair process), testing of old or creating new radiobiological models used in radiation therapy, determination of interaction cross-sections for particles impacting on biological media or other materials of interest in radiation therapy, development of algorithms and models for ionizing particle and chemical species transport simulation and any other work related to this research field.

Dr. Mario Antonio Bernal
Guest Editor

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Keywords

  • DNA damage
  • biophysical models
  • DNA geometrical models
  • computational radiobiology
  • Monte Carlo simulations
  • ionizing radiation
  • heavy ions
  • DNA damage repair

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Published Papers (1 paper)

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Research

17 pages, 1198 KiB  
Article
Modeling Clustered DNA Damage by Ionizing Radiation Using Multinomial Damage Probabilities and Energy Imparted Spectra
by Francis A. Cucinotta
Int. J. Mol. Sci. 2024, 25(23), 12532; https://doi.org/10.3390/ijms252312532 - 22 Nov 2024
Viewed by 292
Abstract
Simple and complex clustered DNA damage represent the critical initial damage caused by radiation. In this paper, a multinomial probability model of clustered damage is developed with probabilities dependent on the energy imparted to DNA and surrounding water molecules. The model consists of [...] Read more.
Simple and complex clustered DNA damage represent the critical initial damage caused by radiation. In this paper, a multinomial probability model of clustered damage is developed with probabilities dependent on the energy imparted to DNA and surrounding water molecules. The model consists of four probabilities: (A) direct damage of sugar-phosphate moieties leading to SSB, (B) OH radical formation with subsequent SSB and BD formation, (C) direct damage to DNA bases, and (D) energy imparted to histone proteins and other molecules in a volume not leading to SSB or BD. These probabilities are augmented by introducing probabilities for the relative location of SSB using a ≤10 bp criteria for a double-strand break (DSB) and for the possible success of a radical attack that leads to SSB or BD. Model predictions for electrons, 4He, and 12C ions are compared to the experimental data and show good agreement. Thus, the developed model allows an accurate and rapid computational method to predict simple and complex clustered DNA damage as a function of radiation quality and to explore the resulting challenges to DNA repair. Full article
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