Ph

IMPRS Seminar: Obtaining 3D Atomistic Structure of Saccharides from Raman/ROA/NMR Spectroscopic Techniques

Datum
26.02.2020
Zeit
16:45 - 17:45
Sprecher
Vladimir Palivec
Zugehörigkeit
IOCB Prague
Serie
IMPRS-MPSSE Seminar
Sprache
en
Hauptthema
Physik
Andere Themen
Physik
Beschreibung
Sugars play a key role in all organisms with functions spanning from structural, such as cellulose or chitin, to storage, like starch or glycogen. As compared to proteins, where established 3D structure probing techniques provide atomistic details, the microscopic structure of saccharides in solution is much more complex and elusive. Traditional techniques are not suitable for these highly mobile, hydrophilic molecules. Therefore, methods which could tackle such molecules in their functional environment, are of a great importance. In our work we developed a method, which allows us to gain knowledge about the microscopic structure of such molecules. Our approach is to couple computational techniques, together with Raman/ROA/NMR spectroscopies, which in turn enables us to interpret the experimental data and fully assign the 3D structural ensemble for the molecule. The developed program iteratively searches through the phase space of the molecule and calculates its spectra using ab initio methods. It is able to quickly find structural regions that are required to reproduce all experimental data. An important factor is that all experimental data is being fitted at the same time, therefore, increasing the confidence of the 3D structure predictions. The developed program is modular, meaning that any experimental data that is structure related and can be calculated/measured, e.g. IR/VCD/ECD, can be plugged in and used to make even more precise predictions. To this end, the program is able to accurately interpret Raman/ROA/NMR experimental data and predict which structural regions are needed to reproduce the experimental data. In the future we plan to use the gained knowledge to develop even better computer models (force fields) which would generate ensembles that provide spectroscopic data that agree well with experiment.

Letztmalig verändert: 23.02.2020, 00:09:32

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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