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

M A Hervé du Penhoat¹, P López-Tarifa, K K Ghose

¹IMPMC, UMR CNRS 7590, Sorbonne Universités - UPMC Univ Paris 6, Muséun National d'Histoire Naturelle, IRD UMR 206, 4 place Jussieu, 75005, Paris, France.

Journal of Molecular Modeling

|May 10, 2014

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Proton collisions with DNA building blocks cause damage relevant to cancer proton therapy. Molecular simulations reveal that the sugar

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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.