NMR

Houses high-field NMR spectrometers that serve to elucidate the structure, dynamics, interaction, and organization of molecules. Researchers across the disciplines of chemical science, materials science, biological science, and natural products research community rely on NMR spectroscopy for the structure and behaviors of their molecules. The facility serves approximately 40 UMass Amherst research groups, liberal arts colleges and community colleges across Western New England, and industrial research partners throughout the US.

Applications of NMR

Solid State NMR

• Chemical structure of polymers and inorganic molecules
• Polymer morphology and molecular dynamics
• Membrane peptides and proteins

Liquid State, High-Resolution NMR

• Microstructure of polymers
• Constitution, conformation and dynamics of small molecules
• Biomolecular NMR:
  • Structure determination of biomacromolecules
  • Characterization of dynamics and mobility, enzyme kinetics, protein folding
  • Ligand binding and molecular interactions in solution
• Diffusion NMR
• Metabolomics – Study of metabolites & metabolic pathways in cells, tissues and body fluids

We Offer Early Drug Discovery Project Support

NMR in Drug Discovery

• Fragment based screening (FBS)
  • Primary screening of mixtures and mixture deconvolution
  • FBS Follow up
• Hit validation (from HTS; from literature) & binding specificity determination
• Ligand binding mode determination:
  • NMR constraints determination
  • NMR guided molecular modeling
• Epitope mapping of biological drugs
• Assistance in biochemical & biophysical assay design

Probing Specific Interactions Between Ligands and Macromolecules

Testing interactions between the ligand and Arg residues on the partner protein.

NMR Can Determine Binding Mode of Ligands in Solution

Binding or Bending – NMR Conformational Assay

NMR could be used as a conformational assay to distinguish between ligands that induce conformational change (functional antagonists ) and those that do not (agonists – inactive inhibitors).

Identifying Signaling-Related Dynamics by NMR

Following Chemical Reaction Kinetics