Gas-phase IR spectroscopy of deprotonated amino acids: Global or Local minima?
2014 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 598, 86-90 p.Article in journal (Refereed) Published
Density functional theory calculations for the structure and IR spectroscopy of deprotonated tyrosine and cysteine molecules in gas phase have been carried out to resolve the on-going debate about the global minimum of deprotonated amino acids. It is found that the global minimum of the deprotonated specie is not always directly produced from the most stable neutral conformer. Depending on the setup, the experimental IR spectroscopy of deprotonated amino acids could only give the information of the local minima of the deprotonated species.
Place, publisher, year, edition, pages
2014. Vol. 598, 86-90 p.
Mass-Spectrometry, Carboxyl Groups, Protein, Conformers, Cysteine, Computations, Dissociation, Acidities, Tyrosine, Sites
Chemical Sciences Physical Sciences
Research subject Theoretical Chemistry and Biology
IdentifiersURN: urn:nbn:se:kth:diva-145203DOI: 10.1016/j.cplett.2014.02.059ISI: 000334294900017ScopusID: 2-s2.0-84897043220OAI: oai:DiVA.org:kth-145203DiVA: diva2:717170
QC 201405152014-05-142014-05-142014-05-22Bibliographically approved