Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00569023" target="_blank" >RIV/61388955:_____/23:00569023 - isvavai.cz</a>

Result on the web

<a href="https://hdl.handle.net/11104/0340307" target="_blank" >https://hdl.handle.net/11104/0340307</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d2cp04172c" target="_blank" >10.1039/d2cp04172c</a>

Result language

angličtina

Original language name

Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations

Original language description

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.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GX21-26601X" target="_blank" >GX21-26601X: Probing and Transforming Matter by Electrons in Liquid Jets</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

25

Issue of the periodical within the volume

7

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

5361-5371

UT code for WoS article

000915527500001

EID of the result in the Scopus database

2-s2.0-85148250181