期刊
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
卷 28, 期 6, 页码 1227-1235出版社
SPRINGER
DOI: 10.1007/s13361-017-1636-9
关键词
Quantum chemical mass spectrometry (QCMS(2)); Mobile proton model; Density functional theory; Tripeptides
资金
- Hercules Foundation
- Flemish Government (Department EWI)
- University of Antwerp
- Agency for Innovation by Science and Technology (IWT)
The quantum chemical mass spectrometry for materials science (QCMS(2)) method is used to verify the proposed mechanism for proton transfer - the Mobile Proton Model (MPM) - by histidine for ten XHS tripeptides, based on quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. The fragmentations of the different intermediate structures in the MPM mechanism are studied within the QCMS(2) framework, and the energetics of the proposed mechanism itself and those of the fragmentations of the intermediate structures are compared, leading to the computational confirmation of the MPM. In addition, the calculations suggest that the mechanism should be extended from considering only the formation of five-membered ring intermediates to include larger-ring intermediates.
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