Title:	Modulating conformational restriction in host-guest systems
DNr:	SNIC 2016/1-240
Project Type:	SNIC Medium Compute
Principal Investigator:	Adolf Gogoll <adolf.gogoll@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2016-05-03 – 2017-03-01
Classification:	10405
Homepage:	http://www.kemi.uu.se/forskning/forskningsledare/adolf-gogoll/projekt/molecular-tools/
Keywords:

Abstract

In this project, we propose to develop hosts that can bind flexible organic guest molecules and impose conformational restrictions onto these. We have previously shown that such host-guest complexes can be used to determine the relative stereochemistry of the guest molecules by high resolution NMR spectroscopy. This requires the calculation of test populations for the guest, which are then used to predict nuclear Overhauser effects (NOEs) and scalar coupling constants (J). In a NAMFIS (NMR Analysis of Molecular Flexibility in Solution) analysis, the predicted parameters are then matched against experimental ones to obtain the actual conformational equilibrium and stereochemistry of the guest molecules. By combination with a photoswitchable chromophore, we also will use these systems to study the variation of conformational mobility, the dynamiocs of binding, and the restoring force of the switchable host.