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Solid and Liquid State NMR

NMR

Announcements

Go to Instagram and meet Kristen Boyle, a senior psychology and neuroscience major, who is working here in the NMR facility. She is one of the student interns who participated in the inagural IALS summer internship program. www.instagram.com/p/BmjE_zjAuS8/?taken-by=umassials

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
  • 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

Liquids NMR

Bruker AvanceIII 500

  • Open-access solution-state instrument in B622 Conte.
  • Equipped with a Prodigy(r) broadband probe and a 24-position autosampler.
  • Capable of detecting all the common NMR-active nucleii.
  • Capable of detecting diffusion of small to medium sized molecules.
  • Capable of a wide variety of multidimensional experiments.
  • bruker.com

Bruker AvanceIII 400

  • Open-access solution-state instrument in 075 LGRT.
  • Equipped with a Prodigy(r) broadband probe and a 24-position autosampler.
  • Capable of detecting all the active nuclei.
  • Capable of detecting diffusion of small to medium sized molecules.
  • Capable of a wide variety of multidimensional experiments.
  • bruker.com

Bruker AvanceIII 600 High-Res

  • Located in B342 Conte. For biomolecule study and advanced users.
  • Capable of detecting 1H and 13C with 15N, 31P, and 2H decoupling.
  • Equipped with CryoProbe, giving 4x better signal than a regular 600.
  • Equipped with a 60-position autosampler, suitable for high-thruput screening.
  • Capable of a wide variety of multidimensional experiments.
  • Equipped with limited variable temperature capability.
  • bruker.com

Bruker AvanceIII 600 Solid-State

  • Located in B342 Conte. For solid-state and diffusion experiments
  • 1.9mm quadruple-resonance probe is capable of high-speed (42kHz) MAS and equipped with 1H, 19F, 13C and 15N channels.
  • 4mm CP/MAS HX probe is capable of detecting 1H and 15N – 31P.
  • 4mm CP/MAS E-Free probe is specialized for salty biological samples, with minimal radiation heating.
  • Static PISEMA probe is ideal for oriented membrane peptide/protein studies.
  • Diff30 probe is ideal for the study of diffusion of large aggregates and in viscous/solid media.
  • Inverse HCN high-resolution probe is capable of 1H detection and 13C and 15N decoupling.
  • bruker.com

Agilent 700

  • Located in 082 LGRT. For biomolecule study and advanced users.
  • Capable of detecting 1H and 13C with 15N and 2H decoupling.
  • Equipped with Cold Probe, giving 4x better signal than a regular 700.
  • Capable of a wide variety of multidimensional experiments.
  • Equipped with limited variable temperature capability.
  • agilent.com

 

Solid State NMR

AVANCE III 600

  • Solid-state instrument in B342 Conte.
  • Capable of detecting most NMR-active nuclei.
  • Equipped with 4mm HX, 4mm E-free, 1.9mm, PISEMA, and diffusion probes.
  • Capable of MAS of up to 15 kHz (4mm) and 40 kHz (1.9mm).
  • Capable of a wide variety of solid-state multidimensional experiments.
  • Capable of triple- and quadruple resonance experiments.
  • Equipped with variable temperature capability.

Probes and Accessories

  • Cryoprobes (600 MHz and 700 MHz)
  • Prodigy® Cryoprobes (400 MHz and 500 MHz)
  • 1.9mm solid-state probe with 1H, 19F, 13C and 15N
  • 4mm CP/MAS HX solid-state probe, capable of detecting 1H and 15N – 31P
  • 4mm CP/MAS E-Free solid-state probe, specialized for salty biological samples
  • Diff30 probe, ideal for diffusion of polymers/assemblies
  • Autosamplers enable high throughput NMR experiments
   
Campus Users - Hourly Rate
AV400 NMR (day) $13
AV400 NMR (night) $6.50
Agilent 700 (day) $30
Agilent 700 (night) $15
Bruker 500 (day) $14
Bruker 500 (night) $7
Bruker 600 - Solids (day) $15
Bruker 600 - Solids (night) $7.50
Bruker 600 - Cryoprobe (day) $24
Bruker 600 - Cryoprobe (night) $12
Outside Academic Users - Hourly Rate
AV400, Bruker 500 and 600 - Solids (day) $30
AV400, Bruker 500 and 600 - Solids (night) $15
Agilent 700 and Bruker 600 - Cryoprobe (day) $50
Agilent 700 and Bruker 600 - Cryoprobe (night) $25
Industrial Users - Hourly Rate
AV400, Bruker 500 and 600 - Solids (day) $125
AV400, Bruker 500 and 600 - Solids (night) $62.50
Agilent 700 and Bruker 600 - Cryoprobe (day) $160
Agilent 700 and Bruker 600 - Cryoprobe (night) $80
Industrial Users - Unassisted - Hourly Rate
AV400, Bruker 500 and 600 - Solids $50
Agilent 700 and Bruker 600 - Cryoprobe $50
All Users
Nighttime usage bulk discount rate for DPX300 and AV400 (>400 night hours) 50%
Bulk discount rate for DSX300, Infinity300, and Agilent 700 (>800 total hours) 50%
Rates are subject to change, contact facility to verify current fees.
Updated March 13, 2017

Facility Online Manager (FOM) (access and reservations)

“Degradation Mechanism of Poly(p-phenylene-2,6-benzobisoxazole) Fibers by 31P Solid-State NMR”, N. Kanbargi, W. Hu, A. J. Lesser, Polymer Degradation and Stability, 2017, 136, 131-138
“Glass transition of soft segments in phase-mixed poly(urethane urea) elastomers by time-domain 1H and 13C solid-state NMR”. W. Hu, N. V. Patil, A. J. Hsieh. Polymer, 2016, 100, 149-157
“Phase-Mixing and Molecular Dynamics in Poly(urethane urea) Elastomers by Solid-State NMR”, W. Hu, A. J. Hsieh. Polymer. 2013, 54, 6218-6225
“Chemical structure changes in kerogen from bituminous coal in response to 1 dike intrusions as investigated by advanced solid-state 13C NMR spectroscopy.” X. Cao, M. A. Chappell, A. Schimmelmann, M. Mastalerz, Y. Li, W. Hu, J. Mao, Int. J. Coal Geology. 2013, 108, 53-64