Improving NMR and Computational Methods for 3D Molecular Structure Determination

Lead Research Organisation: University of Bristol
Department Name: Chemistry

Abstract

The experimental measurement of 3D structure parameters such as scalar couplings, NOE-distances, residual dipolar couplings and residual chemical shift anisotropies has focussed on the precision, rather than accuracy of measurement. By improving accuracy (compared to ideal experimental or computed results) we aim to increase the quality of 3D structure prediction. This will be applied to two situations: (i) Population elucidation in multi-conformer systems (ii) ab initio structure determination of unknown compounds.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/R51245X/1 01/10/2017 30/09/2021
1954826 Studentship EP/R51245X/1 18/09/2017 17/09/2021 Matthew Davy