Simulation of Radiation-Induced DNA Damage and Protection by Histones Using the Code RITRACKS.

Area of Science:

• Radiation Biology
• Computational Biophysics
• Molecular Toxicology

Background:

• DNA damage is crucial for understanding ionizing radiation effects.
• Clustered DNA damage is particularly significant for radiobiological outcomes.
• Simulating these complex interactions requires advanced computational tools.

Purpose of the Study:

• To simulate DNA damage induced by various ionizing radiation types.
• To investigate the role of DNA-associated proteins in radiation damage.
• To validate the RITRACKS code against experimental data.

Main Methods:

• Utilized the RITRACKS code to simulate DNA damage from photons and ions.
• Modified the code to include cross-sections for ion/electron interactions with DNA and amino acids.
• Employed a step-by-step algorithm for radiochemistry simulations and recorded detailed damage events.

Main Results:

• Simulated DNA damage across a range of linear energy transfer (LET) values (0.3–164 keV/µm).
• Observed evidence of DNA protection at points of contact with histone proteins.
• Compared simulation results with existing codes and experimental findings.

Conclusions:

• RITRACKS provides a detailed atomic-scale framework for studying DNA damage.
• The code enables analysis of DNA damage from diverse ionizing radiation sources.
• Facilitates future experimental comparisons, including DNA sequencing-based studies.