Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water
The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer therapies. In particular, the dependence of different types of DNA damage on high-energy protons represents a significant knowledge void. Here we employ first-principles real-time time-dependent density functional theory simulation, using a massively parallel supercomputer, to unravel the quantum-mechanical details of the energy transfer from high-energy protons to DNA in water. The calculations reveal that protons deposit significantly more energy onto the DNA sugar-phosphate side chains than onto the nucleobases, and greater energy transfer is expected onto the DNA side chains than onto water. As a result of this electronic stopping process, highly energetic holes are generated on the DNA side chains as a source of oxidative damage.
Medienart: |
E-Artikel |
---|
Erscheinungsjahr: |
2023 |
---|---|
Erschienen: |
2023 |
Enthalten in: |
Zur Gesamtaufnahme - volume:130 |
---|---|
Enthalten in: |
Physical review letters - 130(2023), 11 vom: 17. März, Seite 118401 |
Sprache: |
Englisch |
---|
Beteiligte Personen: |
Shepard, Christopher [VerfasserIn] |
---|
Links: |
---|
Themen: |
---|
Anmerkungen: |
Date Completed 04.04.2023 Date Revised 04.04.2023 published: Print Citation Status MEDLINE |
---|
doi: |
10.1103/PhysRevLett.130.118401 |
---|
funding: |
|
---|---|
Förderinstitution / Projekttitel: |
|
PPN (Katalog-ID): |
NLM355059592 |
---|
LEADER | 01000naa a22002652 4500 | ||
---|---|---|---|
001 | NLM355059592 | ||
003 | DE-627 | ||
005 | 20231226063540.0 | ||
007 | cr uuu---uuuuu | ||
008 | 231226s2023 xx |||||o 00| ||eng c | ||
024 | 7 | |a 10.1103/PhysRevLett.130.118401 |2 doi | |
028 | 5 | 2 | |a pubmed24n1183.xml |
035 | |a (DE-627)NLM355059592 | ||
035 | |a (NLM)37001078 | ||
040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
041 | |a eng | ||
100 | 1 | |a Shepard, Christopher |e verfasserin |4 aut | |
245 | 1 | 0 | |a Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water |
264 | 1 | |c 2023 | |
336 | |a Text |b txt |2 rdacontent | ||
337 | |a ƒaComputermedien |b c |2 rdamedia | ||
338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
500 | |a Date Completed 04.04.2023 | ||
500 | |a Date Revised 04.04.2023 | ||
500 | |a published: Print | ||
500 | |a Citation Status MEDLINE | ||
520 | |a The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer therapies. In particular, the dependence of different types of DNA damage on high-energy protons represents a significant knowledge void. Here we employ first-principles real-time time-dependent density functional theory simulation, using a massively parallel supercomputer, to unravel the quantum-mechanical details of the energy transfer from high-energy protons to DNA in water. The calculations reveal that protons deposit significantly more energy onto the DNA sugar-phosphate side chains than onto the nucleobases, and greater energy transfer is expected onto the DNA side chains than onto water. As a result of this electronic stopping process, highly energetic holes are generated on the DNA side chains as a source of oxidative damage | ||
650 | 4 | |a Journal Article | |
650 | 7 | |a Protons |2 NLM | |
650 | 7 | |a Water |2 NLM | |
650 | 7 | |a 059QF0KO0R |2 NLM | |
650 | 7 | |a DNA |2 NLM | |
650 | 7 | |a 9007-49-2 |2 NLM | |
700 | 1 | |a Yost, Dillon C |e verfasserin |4 aut | |
700 | 1 | |a Kanai, Yosuke |e verfasserin |4 aut | |
773 | 0 | 8 | |i Enthalten in |t Physical review letters |d 1985 |g 130(2023), 11 vom: 17. März, Seite 118401 |w (DE-627)NLM099656183 |x 1079-7114 |7 nnns |
773 | 1 | 8 | |g volume:130 |g year:2023 |g number:11 |g day:17 |g month:03 |g pages:118401 |
856 | 4 | 0 | |u http://dx.doi.org/10.1103/PhysRevLett.130.118401 |3 Volltext |
912 | |a GBV_USEFLAG_A | ||
912 | |a GBV_NLM | ||
951 | |a AR | ||
952 | |d 130 |j 2023 |e 11 |b 17 |c 03 |h 118401 |