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

Date
Feb 26, 2020
Time
4:45 PM - 5:45 PM
Speaker
Vladimir Palivec
Affiliation
IOCB Prague
Series
IMPRS-MPSSE Seminar
Language
en
Main Topic
Physik
Other Topics
Physik
Description
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.

Last modified: Feb 26, 2020, 12:09:32 AM

Location

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

Organizer

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