Počet záznamů: 1
Controlling the diversity of ion-induced fragmentation pathways by N-methylation of amino acids
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SYSNO ASEP 0550832 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Controlling the diversity of ion-induced fragmentation pathways by N-methylation of amino acids Tvůrce(i) Barreiro-Lage, D. (ES)
Nicolafrancesco, C. (FR)
Kočišek, Jaroslav (UFCH-W) RID, ORCID
Luna, A. (ES)
Kopyra, J. (PL)
Alcamí, M. (ES)
Huber, B. A. (FR)
Martin, F. (FR)
Domaracka, A. (FR)
Rousseau, P. (FR)
Díaz-Tendero, S. (ES)Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 24, č. 2 (2022), s. 941-954Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova initio molecular-dynamics ; induced dna-damage ; gas-phase ; density-matrix ; biological molecules ; ionizing-radiation ; gaussian-orbitals ; beta-alanine ; basis-set ; ionization Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Způsob publikování Omezený přístup Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000730768100001 EID SCOPUS 85123388829 DOI 10.1039/d1cp04097a Anotace We present a combined experimental and theoretical study of the fragmentation of singly and doubly N-methylated glycine (sarcosine and N,N-dimethyl glycine, respectively) induced by low-energy (keV) O6+ ions. Multicoincidence mass spectrometry techniques and quantum chemistry simulations (ab initio molecular dynamics and density functional theory) allow us to characterise different fragmentation pathways as well as the associated mechanisms. We focus on the fragmentation of doubly ionised species, for which coincidence measurements provide unambiguous information on the origin of the various charged fragments. We have found that single N-methylation leads to a larger variety of fragmentation channels than in no methylation of glycine, while double N-methylation effectively closes many of these fragmentation channels, including some of those appearing in pristine glycine. Importantly, the closure of fragmentation channels in the latter case does not imply a protective effect by the methyl group. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2023 Elektronická adresa http://hdl.handle.net/11104/0326141
Počet záznamů: 1