High-resolution 3D proton MRI of hyperpolarized gas enabled by parahydrogen and Rh/TiO2 heterogeneous catalyst

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High-resolution 3D proton MRI of hyperpolarized gas enabled by parahydrogen and Rh/TiO2 heterogeneous catalyst

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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01-31-2015, 03:57 AM

nmrlearner

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High-resolution 3D proton MRI of hyperpolarized gas enabled by parahydrogen and Rh/TiO2 heterogeneous catalyst

From The DNP-NMR Blog:

High-resolution 3D proton MRI of hyperpolarized gas enabled by parahydrogen and Rh/TiO2 heterogeneous catalyst

Kovtunov, K.V., et al., High-resolution 3D proton MRI of hyperpolarized gas enabled by parahydrogen and Rh/TiO2 heterogeneous catalyst. Chemistry, 2014. 20(37): p. 11636-9.

http://www.ncbi.nlm.nih.gov/pubmed/24961814

Several supported metal catalysts were synthesized, characterized, and tested in heterogeneous hydrogenation of propene with parahydrogen to maximize nuclear spin hyperpolarization of propane gas using parahydrogen induced polarization (PHIP). The Rh/TiO2 catalyst with a metal particle size of 1.6 nm was found to be the most active and effective in the pairwise hydrogen addition and robust, demonstrating reproducible results with multiple hydrogenation experiments and stability for >/=1.5 years. 3D (1) H magnetic resonance imaging (MRI) of 1 % hyperpolarized flowing gas with microscale spatial resolution (625x625x625 mum(3) ) and large imaging matrix (128x128x32) was demonstrated by using a preclinical 4.7 T scanner and 17.4 s imaging scan time.

Go to The DNP-NMR Blog for more info.

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