Quantitative Interpretation of Diffusion‐Ordered NMR Spectra: Can We Rationalize Small Molecule Diffusion Coefficients?

Evans, R. Douglas; Deng, Zhaoxia; Rogerson, Alexandria K.; McLachlan, Andy S.; Richards, J. J.; Nilsson, Mathias; Morris, Gareth A.

doi:10.1002/ange.201207403

Cited by 60 publications

(57 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The resulting value should be interpreted with caution, as the Stokes-Einstein equation has several limitations, [44] including not taking into account non-spherical molecular shape. Nevertheless, it provides an estimate of the order of magnitude of the attainable oligomer sizes.…”

Section: Investigation Of the Self-assemblymentioning

confidence: 98%

Impact of a Stereocentre Inversion in Cyclic Lipodepsipeptides from the Viscosin Group: A Comparative Study of the Viscosinamide and Pseudodesmin Conformation and Self‐Assembly

et al. 2014

View full text Add to dashboard Cite

The viscosin group covers a series of cyclic lipodepsipeptides (CLPs) produced by Pseudomonas bacteria, with a range of biological functions and antimicrobial activities. Their oligopeptide moieties are composed of both L- and D-amino acids. Remarkably, the Leu5 amino acid-centrally located in the nonapeptide sequence-is the sole residue found to possess either an L or D configuration, depending on the producing strain. The impact of this D/L switch on the solution conformation was investigated by NMR-restrained molecular modelling of the epimers pseudodesmin A and viscosinamide A. Although the backbone fold remained unaffected, the D/L switch adjusted the segregation between hydrophobic and hydrophilic residues, and thus the amphipathicity. It also influenced the self-assembly capacity in organic solvents. Additionally, several new minor variants of viscosinamide A from Pseudomonas fluorescens DR54 were identified, and an NMR assay is proposed to assess the presence of either an L- or D-Leu5.

show abstract

Section: Investigation Of the Self-assemblymentioning

confidence: 98%

Impact of a Stereocentre Inversion in Cyclic Lipodepsipeptides from the Viscosin Group: A Comparative Study of the Viscosinamide and Pseudodesmin Conformation and Self‐Assembly

et al. 2014

View full text Add to dashboard Cite

show abstract

“…The evolution of the diffusion coefficient ratios and of the proton shifts of both partners were monitored simultaneously upon addition of [EtGua][Cl] to as olution of [Na] 3 [Yb(DPA) 3 ]( Figure7). [35] and EtGua + are shown. [10a] Diffusion and chemical shift dataw eref itted simultaneously by curves modellingt he series of 3e quilibriums, using as tandard least-square method (Figure 7; plain curves).…”

Section: [Lu(dpa) 3 ] and [Etgua]mentioning

confidence: 99%

“…The diffusion coefficients of the different adducts were estimated using the model introduced by Morris and coworkers. [35] [a] With dioxane as ar eference. Figure 7.…”

Section: Application To the Analysis Of Dynamic Supramolecular Systemsmentioning

confidence: 99%

Paramagnetic DOSY: An Accurate Tool for the Analysis of the Supramolecular Interactions between Lanthanide Complexes and Proteins

Denis‐Quanquin

Riobé

Delsuc

et al. 2016

Chemistry A European J

View full text Add to dashboard Cite

Diffusion ordered NMR is implemented to determine accurately the mobility of paramagnetic tris-dipicolinate lanthanide complexes that are versatile probes of protein structure. It is shown that diffusion coefficient ratios can be measured with an accuracy of 1 % using a standard BPPLED pulse sequence, which allows for observing significant, though weak, variations when different species are interacting with the paramagnetic compound. We demonstrate that this approach is complementary to classical chemical shift titration experiments, and that it can be applied successfully to probe the supramolecular dynamic interactions between lanthanide complexes and small molecules on the one hand, or to determine rapidly their affinity for a targeted protein.

show abstract

“…This compares well to a theoretical value of 5.5 10 À10 m 2 s À1 for a pentameric assembly. [15] DOSY spectra indicated the presence of a significant amount of smaller oligomeric species, reflecting the dynamic and reversible nature of these structures. Addition of CsI to a solution containing iG-ND-1 P resulted in significant sharpening of the proton signals associated with a moderate downfield shift of the hydrogen-bonded NH6 a signal (from 10.7 to 11.1 ppm) (Figure 2 A).…”

mentioning

confidence: 99%

Modular Construction of Dynamic Nucleodendrimers

et al. 2014

Self Cite

View full text Add to dashboard Cite

Isoguanosine-containing dendritic small molecules self-assemble into decameric nucleodendrimers as observed by 1D NMR spectroscopy, 2D DOSY, and mass spectrometry. In particular, apolar building blocks readily form pentameric structures in acetonitrile while the presence of alkali metals promotes the formation of stable decameric assemblies with a preference for cesium ions. Remarkably, co-incubation of guanosine and isoguanosine-containing nucleodendrons results in the formation of decameric structures in absence of added salts. Further analysis of the mixture indicated that guanosine derivatives facilitate the formation, but are not involved in decameric structures; a process reminiscent of molecular crowding. This molecular system provides a powerful canvas for the rapid and modular assembly of polyfunctional dendritic macromolecules.

show abstract

Quantitative Interpretation of Diffusion‐Ordered NMR Spectra: Can We Rationalize Small Molecule Diffusion Coefficients?

Cited by 60 publications

References 22 publications

Impact of a Stereocentre Inversion in Cyclic Lipodepsipeptides from the Viscosin Group: A Comparative Study of the Viscosinamide and Pseudodesmin Conformation and Self‐Assembly

Impact of a Stereocentre Inversion in Cyclic Lipodepsipeptides from the Viscosin Group: A Comparative Study of the Viscosinamide and Pseudodesmin Conformation and Self‐Assembly

Paramagnetic DOSY: An Accurate Tool for the Analysis of the Supramolecular Interactions between Lanthanide Complexes and Proteins

Modular Construction of Dynamic Nucleodendrimers

Contact Info

Product

Resources

About