Počet záznamů: 1
Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations
- 1.
SYSNO ASEP 0569023 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations Tvůrce(i) Tiefenthaler, L. (AT)
Scheier, P. (AT)
Erdmann, E. (PL)
Aguirre, N. F. (NL)
Díaz-Tendero, S. (ES)
Luxford, Thomas Frederick Murray (UFCH-W)
Kočišek, Jaroslav (UFCH-W) RID, ORCIDZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 25, č. 7 (2023), s. 5361-5371Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova INITIO MOLECULAR-DYNAMICS ; GUIDED ION-BEAM ; AMINO-ACIDS Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GX21-26601X GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000915527500001 EID SCOPUS 85148250181 DOI 10.1039/d2cp04172c Anotace Cysteine-water cluster cations Cys(H2O)(3,6)(+) and Cys(H2O)(3,6)H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collision-induced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies from DFT calculations showing that clusters do not only fragment exclusively by sequential emission of single water molecules but also by the release of small water clusters. Release of clustered water is observed also in the ADMP (atom centered density matrix propagation) molecular dynamics model of small Cys(H2O)(3)(+) and Cys(H2O)(3)H+ clusters. For large clusters Cys(H2O)(6)(+) and Cys(H2O)(6)H+ the less computationally demanding statistical Microcanonical Metropolis Monte-Carlo method (M3C) is used to model the experimental fragmentation patterns. We are able to detail the energy redistribution in clusters upon collision activation. In the present case, about two thirds of the collision energy redistribute via an ergodic process, while the remaining one third is transferred into a non-ergodic channel leading to ejection of a single water molecule from the cluster. In contrast to molecular fragmentation, which can be well described by statistical models, modelling of collision-induced activation of weakly bound clusters requires inclusion of non-ergodic processes. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2024 Elektronická adresa https://hdl.handle.net/11104/0340307
Počet záznamů: 1