Quantum chemical mass spectrometry

Subtitle:verification and extension of the mobile proton model for histidine

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.

Publication year:2017

Keywords:A1 Journal article

BOF-keylabel:yes

BOF-publication weight:2

CSS-citation score:1

Authors from:Higher Education

Accessibility:Closed