Insights into the Catalytic Activity of Nitridated Fibrous Silica (KCC-1) Nanocatalysts from15N and29Si NMR Spectroscopy Enhanced by Dynamic Nuclear Polarization

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Insights into the Catalytic Activity of Nitridated Fibrous Silica (KCC-1) Nanocatalysts from15N and29Si NMR Spectroscopy Enhanced by Dynamic Nuclear Polarization

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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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02-20-2015, 10:09 PM

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Insights into the Catalytic Activity of Nitridated Fibrous Silica (KCC-1) Nanocatalysts from15N and29Si NMR Spectroscopy Enhanced by Dynamic Nuclear Polarization

From The DNP-NMR Blog:

Insights into the Catalytic Activity of Nitridated Fibrous Silica (KCC-1) Nanocatalysts from15N and29Si NMR Spectroscopy Enhanced by Dynamic Nuclear Polarization

Lilly Thankamony, A.S., et al., Insights into the Catalytic Activity of Nitridated Fibrous Silica (KCC-1) Nanocatalysts from15N and29Si NMR Spectroscopy Enhanced by Dynamic Nuclear Polarization. Angewandte Chemie, 2015. 127(7): p. 2218-2221.

http://dx.doi.org/10.1002/ange.201406463

Fibrous nanosilica (KCC-1) oxynitrides are promising solid-base catalysts. Paradoxically, when their nitrogen content increases, their catalytic activity decreases. This counterintuitive observation is explained here for the first time using 15N-solid-state NMR spectroscopy enhanced by dynamic nuclear polarization.

Go to The DNP-NMR Blog for more info.

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