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IMPRS Seminar: Raman Optical Activity as a Tool for Structural Elucidation of Carbohydrates

Datum
26.02.2020
Zeit
15:30 - 16:30
Sprecher
Christian Johannessen
Zugehörigkeit
University of Antwerp
Serie
IMPRS-MPSSE Seminar
Sprache
en
Hauptthema
Physik
Andere Themen
Physik
Beschreibung
Complex carbohydrates such as glycosaminoglycans and the glycan moieties of glycoproteins are a functionally very important group of molecules. Yet, very little is known about the 3D structure of this class of molecules. Traditional structural biology methods, predominantly X-ray diffraction and NMR, fail to deliver high resolution structural information on complex carbohydrates, why alternative methods are needed in order to study these. Raman optical activity (ROA), a solution-phase chiroptical spectroscopic method, has experimentally proven to deliver a high level of information content from the spectral data of carbohydrates [1,2]. But as in any other optical spectroscopic method, for true validation of the experimental data, comparison with modelling at ab initio/DFT level is required. Carbohydrates, especially larger oligosaccharides, have until recently been out of the scope of DFT level calculations of the ROA property tensors, as the early algorithms relied heavily on cumbersome numerical iterations. Advances in theory, developed over the last two decades [3,4], have allowed for the boundaries of theoretical ROA calculations to be pushed beyond any perceivable limits, permitting the computational chemistry community to attempt calculations on ever larger model compounds.
In this presentation, I will outline the current state-of-the-art of experimental and computational ROA, focusing on the efforts made to understand the complex world of carbohydrates.

[1] Bell, A.F.; Hecht, L.; Barron, L.D., J. Am. Chem. Soc. 1994, 116, 5155-5161.
[2] Johannessen, C.; Pendrill, R.; Widmalm, G.; Hecht, L.; Barron, L.D. Angew. Chem. Int. Ed. 2011, 123, 5461-5463.
[3] Quinet, O.; Liégeois, V.; Champagne, B. J. Chem. Theory Comput., 2005, 1, 444-452.
[4] Liégeois, V.; Ruud, K.; Champagne, B. J. Chem. Phys., 2007, 127, 204105

Letztmalig verändert: 23.02.2020, 00:09:31

Veranstaltungsort

Max-Planck-Institut für Physik komplexer SystemeNöthnitzer Straße3801187Dresden
Telefon
+ 49 (0)351 871 0
E-Mail
MPI-PKS
Homepage
http://www.mpipks-dresden.mpg.de

Veranstalter

Max-Planck-Institut für Physik komplexer SystemeNöthnitzer Straße3801187Dresden
Telefon
+ 49 (0)351 871 0
E-Mail
MPI-PKS
Homepage
http://www.mpipks-dresden.mpg.de
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