Dr Marie Phelan

Research Overview

NMR Metabolomics
Metabolomics investigations aim to determine biological and diagnostic information from changes in metabolite profiles of biofluids or materials from patient groups. As metabolic profiles are influenced by environment and genetic factors they are an attractive target for biomarker discovery particularly in diseases where lifestyle and environment have a large contribution to disease prevalence, progression alongside genetic predispositions. However, metabolomics investigations are also extremely sensitive to study design and as such this relatively new technique has yet to fully realise its potential. I am acitively involved in development of best practise in the field and support clinical, cellular and microorganism studies.

Public EBI MetaboLights Datasets:
MTBLS4766, MTBLS4591, MTBLS4854, MTBLS2967, MTBLS2040 MTBLS1990, MTBLS1495, MTBLS1435, MTBLS1357, MTBLS658, MTBLS564, MTBLS563, MTBLS543, MTBLS541, MTBLS455.


Protein NMR
NMR is an atmomic-resolution tool for biophysical studies of proteins and their interactions. I have iinvestigated protein structure and interactions with small molecules, nucleic acids, proteins, or lipid membranes. I have used NMR in combination with molecular dynamics structural modelling in order to determine the structure and interactions between a protein and RNA fragments, mouse urinary proteins and small molecules as well as membrane-tethered multi-domain proteins and their protein binding partners.

Public PDB Protein structures: 2WCY, 2L9C, 2LB6, 4AR0, 4AZQ

Public BMRB Protein assignments: 16444, 16840, 17445, 17446, 17447, 18419, 18428, 18459


Chemistry and Biotechnology
NMR is a core component of de novo small molcule assignment and dynamics. I have categorised the interactions of three components of a stereospecific catalytic assembly by NMR and implemented methodologies for development of drug design for specific protein domains by a combination of NMR and computational docking approaches.