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Titolo:
Shake-up and shake-off excitations with associated electron losses in X-ray studies of proteins
Autore:
Persson, P; Lunell, S; Szoke, A; Ziaja, B; Hajdu, J;
Indirizzi:
Univ Uppsala, Ctr Biomed, Dept Biochem, S-75123 Uppsala, Sweden Univ Uppsala Uppsala Sweden S-75123 ept Biochem, S-75123 Uppsala, Sweden Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden Univ Uppsala Uppsala Sweden S-75120 uantum Chem, S-75120 Uppsala, Sweden Lawrence Livermore Natl Lab, Livermore, CA 94551 USA Lawrence Livermore Natl Lab Livermore CA USA 94551 ivermore, CA 94551 USA Inst Nucl Phys, Dept Theoret Phys, PL-31342 Krakow, Poland Inst Nucl PhysKrakow Poland PL-31342 oret Phys, PL-31342 Krakow, Poland Univ Uppsala, Dept High Energy Phys, S-75121 Uppsala, Sweden Univ UppsalaUppsala Sweden S-75121 Energy Phys, S-75121 Uppsala, Sweden
Titolo Testata:
PROTEIN SCIENCE
fascicolo: 12, volume: 10, anno: 2001,
pagine: 2480 - 2484
SICI:
0961-8368(200112)10:12<2480:SASEWA>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
SHELL IONIZED ATOMS; PHOTOELECTRON-SPECTROSCOPY; INTERMEDIATE NEGLECT; DIFFERENTIAL OVERLAP; SPECTRA; REORGANIZATION; DIFFRACTION; RADIATION; MOLECULES; TRIPLET;
Keywords:
X-rays; photoionization; shake-up; shake-off; Auger emission; radiation damage; peptides; proteins;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: Hajdu, J Univ Uppsala, Ctr Biomed, Dept Biochem, Box 576, S-75123 Uppsala,Sweden Univ Uppsala Box 576 Uppsala Sweden S-75123 5123 Uppsala, Sweden
Citazione:
P. Persson et al., "Shake-up and shake-off excitations with associated electron losses in X-ray studies of proteins", PROTEIN SCI, 10(12), 2001, pp. 2480-2484

Abstract

Photo ionization of an atom by X-rays usually removes an inner shell electron from the atom, leaving behind a perturbed "hollow ion" whose relaxationmay take different routes. In light elements, emission of an Auger electron is common. However, the energy and the total number of electrons releasedfrom the atom may be modulated by shake-up and shake-off effects. When theinner shell electron leaves, the outer shell electrons may find themselvesin a state that is not an eigen-state of the atom in its surroundings. Theresulting collective excitation is called shake-up. If this process also involves the release of low energy electrons from the outer shell, then the process is called shake-off. It is not clear how significant shake-up and shake-off contributions are to the overall ionization of biological materials like proteins. In particular, the interaction between the outgoing electron and the remaining system depends on the chemical environment of the atom, which can be studied by quantum chemical methods. Here we present calculations on model compounds to represent the most common chemical environmentsin proteins. The results show that the shake-up and shake-off processes affect similar to 20% of all emissions from nitrogen, 30% from carbon, 40% from oxygen, and 23% from sulfur. Triple and higher ionizations are rare for carbon, nitrogen, and oxygen, but are frequent for sulfur. The findings arerelevant to the design of biological experiments at emerging X-ray free-electron lasers.

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Documento generato il 30/09/20 alle ore 09:38:38