First principles simulation of damage to solvated nucleotides due to shock waves

Alberto Fraile, Maeve Smyth, Jorge Kohanoff, Andrey V. Solov’yov

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4 Citations (Scopus)
202 Downloads (Pure)


We present a first-principles molecular dynamics study of the effect of
shock waves (SW) propagating in a model biological medium.
We find that the SW can cause chemical modifications through varied and
complex mechanisms, in particular phosphate-sugar and sugar-base bond
breaks. In addition, the SW promotes the dissociation of water molecules
thus enhancing the ionic strength of the medium. Freed protons can hydrolyze
base and sugar rings previously opened by the shock. However, many of these
events are only temporary, and bonds reform rapidly. Irreversible damage is
observed for pressures above 15-20 GPa. These results are important to gain
a better understanding of the microscopic damage mechanisms underlying
cosmic-ray irradiation in space and ion-beam cancer therapy.
Original languageEnglish
Article number015101
Number of pages10
JournalJournal of Chemical Physics
Issue number1
Early online date02 Jan 2019
Publication statusEarly online date - 02 Jan 2019

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