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Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations.

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Τίτλος: Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations.
Συγγραφείς: Homayoon Z; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061 USA. bill.hase@ttu.edu., Macaluso V, Martin-Somer A, Muniz MCNB, Borges I, Hase WL, Spezia R
Πηγή: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2018 Jan 31; Vol. 20 (5), pp. 3614-3629.
Τύπος έκδοσης: Journal Article
Γλώσσα: English
Στοιχεία περιοδικού: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
Imprint Name(s): Original Publication: Cambridge [England] : Royal Society of Chemistry, c1999-
Ιατρικοί όροι (MeSH): Oligopeptides/*chemistry, Ions/chemistry ; Amino Acid Sequence ; Energy Transfer ; Protein Structure, Secondary ; Spectrometry, Mass, Electrospray Ionization
Περίληψη: Gas phase unimolecular fragmentation of the two model doubly protonated tripeptides threonine-isoleucine-lysine (TIK) and threonine-leucine-lysine (TLK) is studied using chemical dynamics simulations. Attention is focused on different aspects of collision induced dissociation (CID): fragmentation pathways, energy transfer, theoretical mass spectra, fragmentation mechanisms, and the possibility of distinguishing isoleucine (I) and leucine (L). Furthermore, discussion is given regarding the differences between single collision CID activation, which results from a localized impact between the ions and a colliding molecule N2, and previous thermal activation simulation results; Z. Homayoon, S. Pratihar, E. Dratz, R. Snider, R. Spezia, G. L. Barnes, V. Macaluso, A. Martin-Somer and W. L. Hase, J. Phys. Chem. A, 2016, 120, 8211-8227. Upon thermal activation unimolecular fragmentation is statistical and in accord with RRKM unimolecular rate theory. Simulations show that in collisional activation some non-statistical fragmentation occurs, including shattering, which is not present when the ions dissociate statistically. Products formed by non-statistical shattering mechanisms may be related to characteristic mass spectrometry peaks which distinguish the two isomers I and L.
Substance Nomenclature: 0 (Ions)
0 (Oligopeptides)
Entry Date(s): Date Created: 20180118 Date Completed: 20180226 Latest Revision: 20180226
Update Code: 20260130
DOI: 10.1039/c7cp06818b
PMID: 29340378
Βάση Δεδομένων: MEDLINE
Περιγραφή
ISSN:1463-9084
DOI:10.1039/c7cp06818b