| Title |
Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine
|
|---|---|
| Published in |
Journal of the American Society for Mass Spectrometry, March 2017
|
| DOI | 10.1007/s13361-017-1636-9 |
| Pubmed ID | |
| Authors |
Julie Cautereels, Frank Blockhuys |
| Abstract |
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. Graphical Abstract ᅟ. |
X Demographics
The data shown below were collected from the profiles of 3 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 33% |
| Unknown | 2 | 67% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 2 | 67% |
| Science communicators (journalists, bloggers, editors) | 1 | 33% |
Mendeley readers
The data shown below were compiled from readership statistics for 19 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 19 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Bachelor | 5 | 26% |
| Student > Master | 4 | 21% |
| Researcher | 2 | 11% |
| Student > Ph. D. Student | 1 | 5% |
| Other | 1 | 5% |
| Other | 2 | 11% |
| Unknown | 4 | 21% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 9 | 47% |
| Medicine and Dentistry | 3 | 16% |
| Biochemistry, Genetics and Molecular Biology | 2 | 11% |
| Unknown | 5 | 26% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 07 June 2017.
All research outputs
#17,289,387
of 25,382,440 outputs
Outputs from Journal of the American Society for Mass Spectrometry
#2,724
of 3,835 outputs
Outputs of similar age
#206,551
of 323,059 outputs
Outputs of similar age from Journal of the American Society for Mass Spectrometry
#32
of 84 outputs
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So far Altmetric has tracked 3,835 research outputs from this source. They receive a mean Attention Score of 3.8. This one is in the 23rd percentile – i.e., 23% of its peers scored the same or lower than it.
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