NMR paper Intergrowth and interfacial structure of biomimetic fluorapatite-gelatin nanocomposite: a solid-state NMR study.

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[NMR paper] Intergrowth and interfacial structure of biomimetic fluorapatite-gelatin nanocomposite: a solid-state NMR study.

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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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09-05-2014, 03:03 PM

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Intergrowth and interfacial structure of biomimetic fluorapatite-gelatin nanocomposite: a solid-state NMR study.

Related Articles Intergrowth and interfacial structure of biomimetic fluorapatite-gelatin nanocomposite: a solid-state NMR study.

J Phys Chem B. 2014 Jan 23;118(3):724-30

Authors: Vyalikh A, Simon P, Rosseeva E, Buder J, Kniep R, Scheler U

Abstract
The model system fluorapatite-gelatin allows mimicking the formation conditions on a lower level of complexity compared to natural dental and bone tissues. Here, we report on solid-state NMR investigations to examine the structure of fluorapatite-gelatin nanocomposites on a molecular level with particular focus on organic-inorganic interactions. Using (31)P, (19)F, and (1)H MAS NMR and heteronuclear correlations, we found the nanocomposite to consist of crystalline apatite-like regions (fluorapatite and hydroxyfluorapatite) in close contact with a more dissolved (amorphous) layer containing first motifs of the apatite crystal structure as well as the organic component. A scheme of the intergrowth region in the fluorapatite-gelatin nanocomposite, where mineral domains interact with organic matrix, is presented.

PMID: 24354406 [PubMed - indexed for MEDLINE]

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