NMR paper Mechanistic Insights into Nanoparticle Surface Adsorption by Solution NMR Spectroscopy in an Aqueous Gel

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[NMR paper] Mechanistic Insights into Nanoparticle Surface Adsorption by Solution NMR Spectroscopy in an Aqueous Gel

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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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06-23-2017, 02:24 AM

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Mechanistic Insights into Nanoparticle Surface Adsorption by Solution NMR Spectroscopy in an Aqueous Gel

Mechanistic Insights into Nanoparticle Surface Adsorption by Solution NMR Spectroscopy in an Aqueous Gel

Engineering nanoparticle (NP) functions at molecular level requires a detailed understanding of the dynamic processes occurring at the NP surface. Here we show that the combined analysis of Dark state Exchange Saturation Transfer (DEST) and Relaxation Dispersion (RD) NMR experiments acquired on gel-stabilized samples of NP allows for accurate determination of the kinetics and thermodynamics of adsorption. We used the former approach to describe the interaction of cholic acid (CA) and phenol (PhOH) with ~200 nm ceria NP. We show that, while CA forms weak interactions with the NP, PhOH is tightly bound to the NP surface. Interestingly, we found that adsorption of PhOH proceeds through an intermediate, weakly bound state in which the small molecule has residual degrees of rotational diffusion. We believe the use of aqueous gels for stabilizing NP samples will increase the applicability of solution NMR methods to characterization of nanomaterials.

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