XXIII Swiss NMR Symposium

Session

NMR session 1

14 Jan 2020, 09:30

503/1-001 - Council Chamber (CERN)

Description

Chair: Magdalena Kowalska

11. Opening Remarks

14/01/2020, 09:30

12. New Methods in Solid-State NMR

Lyndon Emsley (EPFL)

14/01/2020, 09:40

A short overview of our recent results developing methods for determining structure and dynamics in materials and molecular solids will be provided. These include machine learning approaches to NMR crystallography, new methods for obtaining high resolution 1H spectra in solids, and concepts for hyperpolarisation of inorganic materials.

4. ShiftML. A machine-learning model for chemical shifts in molecular crystals with uncertainty quantification

Michele Ceriotti (EPFL - EPF Lausanne)

14/01/2020, 09:55

NMR cristallography is gaining traction as a tool to achieve structure determination for molecular materials, but it relies on computationally-demanding electronic structure calculations to estimate the chemical shieldings of candidate structures.
Here I discuss the construction of a machine-learning model trained on electronic-structure data, that can predict accurately chemical shieldings...

14. Proton-detected Solid-state NMR of Proteins

Beat Meier

14/01/2020, 10:10

An overview over the research activities in proton-detected fast-MAS will be provided

16. DNP and Electron Decoupling with Chirped Microwave Pulses and Spinning Spheres

Alexander Barnes

14/01/2020, 10:25

40. Investigating Seven-Transmembrane Proteins by Solution NMR Methods

Oliver Zerbe

14/01/2020, 10:40

I will report on our developments of methodology for assigning 7-TM membrane proteins by solution NMR methods. To this end, information from triple-resonance NMR spectra, from 3D and 4D NOESY spectra and from biochemical and topological information is fed as restraints into the FLYA module of CYANA. Thereby we could assignment more than 60 % of backbone and methyl groups of bacteriorhodopsin...

38. Elucidating the structure of surface sites using sensitivity enhanced NMR methods

Deni Mance (ETH Zurich)

14/01/2020, 10:55

Catalytic processes in industry predominantly rely on heterogeneous-catalysts, a prominent example are supported vanadium oxide oxidation catalysts, VOx/Support. Due to the small amount and ill-defined nature of their active sites, little is known about their structure.

While NMR would be a method of choice to probe the structure of surface sites, it particularly suffers from its low....