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Title
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as a new method for providing insight into peptide fragmentation: The influence of the side-chain and inter-side-chain interactions
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Author
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Abstract
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| The identification of peptides and proteins from tandem mass spectra is a difficult task and multiple tools have been developed to aid this identification. We present a new method called quantum chemical mass spectrometry for materials science (QCMS(2)), which is based on quantum chemical calculations of bond orders, reaction, and transition-state energies at the DFT/B3LYP/6-311+G* level of theory. The method was used to describe the fragmentation pathways of five X-His-Ser tripeptides with X = Asn, Asp, Glu, Ser, and Trp, thereby focusing on the influence of the side chain and inter-side-chain interactions on the fragmentation. The main features in the mass spectra of the five tripeptides were correctly reproduced, and a number of fragments were assigned to fragmentations involving the side chain and the influence of inter-side-chain interactions. Product ion spectra were recorded to evaluate the capabilities and limitations of QCMS(2) and a number of conventional tools. |
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Language
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English
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Source (journal)
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Journal of mass spectrometry. - Chichester
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Publication
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Hoboken
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Wiley
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2019
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ISSN
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1076-5174
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DOI
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10.1002/JMS.4446
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Volume/pages
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11 p.
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ISI
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000497060100001
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Pubmed ID
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31652378
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Full text (Publisher's DOI)
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Full text (open access)
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Full text (publisher's version - intranet only)
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