Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis.

Area of Science:

• Biophysics
• Computational Chemistry
• Radiation Biology

Background:

• Proton therapy is a cancer treatment modality.
• Understanding proton-DNA interactions is crucial for optimizing treatment efficacy and minimizing side effects.
• Proton-biomolecule collisions induce complex reactions including ionization, fragmentation, and charge transfer.

Purpose of the Study:

• To investigate the molecular mechanisms of proton-induced damage in DNA building blocks.
• To theoretically model fragmentation and charge transfer processes following proton collisions.
• To analyze the influence of molecular conformation on these damage mechanisms.

Main Methods:

• Ab-initio molecular dynamics simulations.
• Quantum chemistry molecular methods.
• Theoretical modeling of proton collisions with 2-deoxy-D-ribose.

Main Results:

• Conformation of the 2-deoxy-D-ribose sugar moiety significantly affects fragmentation patterns.
• Substantial variations in charge transfer cross-sections were observed based on molecular conformation.
• Identified distinct fragmentation pathways influenced by the sugar's structural configuration.

Conclusions:

• Molecular conformation plays a critical role in proton-induced DNA damage.
• Theoretical modeling provides insights into the complex mechanisms of radiation damage at the molecular level.
• Findings contribute to a better understanding of radiation biology for applications in proton therapy.