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Model-free nuclear magnetic resonance study of intermolecular free energy landscapes in liquids with paramagnetic Ln3+ spotlights: Theory and application to Arg-Gly-Asp
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10.1063/1.3671990
/content/aip/journal/jcp/136/4/10.1063/1.3671990
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/4/10.1063/1.3671990

Figures

Image of FIG. 1.
FIG. 1.

Schematic structure of the tripeptide Arg-Gly-Asp (RGD) with the labeling of the carbons of the amino acid residues.

Image of FIG. 2.
FIG. 2.

NMR peak assignment at 500 MHz of the protons of RGD at a 5 mM concentration in D2O at 298 K. (a) 1H NMR spectrum with the integrals of the various splitting patterns. (b) 1H–1H gradient COSY spectrum of RGD using a 2048 × 512 matrix over a 4500 Hz spectral width.

Image of FIG. 3.
FIG. 3.

Space-filling models of RGD, D6MF, and HOD interacting with Lnttha3−.

Image of FIG. 4.
FIG. 4.

1H NMR spectra at 298K and 400 MHz of HOD, RGD, and tBuOD in D2O solutions containing no complex (diamagnetic blank solution), 1.45 mM Tbttha3−, and 3.9 mM Erttha3−. The resonance of the tBuOD reference protons is set to δ tBuOD = 1.11 ppm in the three solutions.

Image of FIG. 5.
FIG. 5.

1H NMR spectra at 298 K and 200 MHz of RGD in the diamagnetic blank D2O solution S blk and paramagnetic D2O solutions S TbEr and S TbErGd containing Tbttha3−, Erttha3−, and Gdttha3− at appropriate concentrations reported in Table I. The resonance of the HOD protons is set to δ HOD = 4.65 ppm in the three solutions.

Image of FIG. 6.
FIG. 6.

Parallel 1H NMR determination at 298 K and 400 MHz of the effective magnetic moment μ eff, Ln of Lnttha3− in D2O solutions placed in capillary tubes and containing tBuOD reference protons with increasing concentrations c Ln of complex. (a) Tbttha3−: c Tb = 0, 5.79, and 11.93 mM. (b) Erttha3−: c Er = 0, 5.62, and 11.95 mM.

Tables

Generic image for table
Table I.

Experimental relaxation rates and relaxivities at 298 K and 200 MHz of the various chemically equivalent groups of protons of N,N-dimethyl-D6-formamide (D6MF), HOD, and Arg-Gly-Asp (RGD) in a diamagnetic blank solution S blk and two paramagnetic solutions S TbEr ( = 3.17 mM, = 8.38 mM, no Gd3+ complex) and S TbErGd (c Tb = 3.10 mM, c Er = 8.21 mM, c Gd = 0.294 mM).

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/content/aip/journal/jcp/136/4/10.1063/1.3671990
2012-01-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Model-free nuclear magnetic resonance study of intermolecular free energy landscapes in liquids with paramagnetic Ln3+ spotlights: Theory and application to Arg-Gly-Asp
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/4/10.1063/1.3671990
10.1063/1.3671990
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