Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation
Résumé
In this work, we studied the fragmentation dynamics of 2-deoxy-d-ribose (DR) in solution that arises from the double ionization of a water molecule in its primary hydration shell. This process was modeled in the framework of ab initio molecular dynamics. The charge unbalanced in the solvent molecules produces a Coulomb explosion with the consequent release of protons with kinetic energy in the few electronvolts range, which collide with the surrounding molecules in solution inducing further chemical reactions. In particular, we observe proton collisions with the solute molecule DR, which leads to a complete ring opening. In DNA, damage to the DR moiety may lead to DNA strand breaking. This mechanism can be understood as one of the possible steps in the radiation-induced fragmentation of DNA chains.
Mots clés
DNA
Kinetic energy
Kinetics
Reaction kinetics
Ab initio molecular dynamics
Coulomb explosion
Double ionization
Fragmentation dynamics
Primary hydrations
Radiation-induced
Solvent molecules
Water molecules dissociation
Ionization of liquids
proton
chemistry
conformation
molecular dynamics
Deoxyribose
Electron Transport
Molecular Conformation
Molecular Dynamics Simulation
Protons
Water