Title:	Paramagnetic Probes to Model Solution-State Conformations
DNr:	SNIC 2021/22-267
Project Type:	SNIC Small Compute
Principal Investigator:	Daniel von der Heiden <daniel.von.der.heiden@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2021-04-07 – 2021-11-01
Classification:	10405
Keywords:

Abstract

Paramagnetic spin-probes have several applications in studying rigid proteins and became a powerful tool to determine 3D-structural features in solution. In this project, I aim to match NMR data to a solution state model utilizing the power of the underlining magnetic phenomenons. The quality of the underlining model is crucial for the data interpretation. Therefore conformational sampling and DFT level calculations will be performed. This will result in highly accurate solution state geometries as a proof of principle, with the long-term goal to accurately map a whole local environment e.g. in protein binding sides.