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Neubauer, Heike; Meiler, Jens; Peti, Wolfgang; Griesinger, Christian

doi:10.1002/1522-2675(20010131)84:1<243::aid-hlca243>3.3.co;2-6

Cited by 21 publications

(34 citation statements)

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“…In the isotropic liquid only the J-couplings are observable, whereas the direct dipolar interactions are averaged (by the rapid molecular tumbling) to zero. [44][45][46][47][48][49][50][51] We have used trajectories generated in the MD simulations carried out in the previous study 5 for interpretation of experimental herein acquired NMR parameters and analyses of the membrane-TRH interactions. In principle, there are two NMR spectroscopy techniques to study anisotropic dipolar interactions: a) conventional high-resolution NMR where a weakly ordered solvent [37][38][39] is used, and b) solid-state NMR.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations and NMR spectroscopy studies of trehalose–lipid bilayer systems

Kapla

Engström

Stevensson

et al. 2015

Phys. Chem. Chem. Phys.

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The disaccharide trehalose (TRH) strongly affects the physical properties of lipid bilayers. We investigate interactions between lipid membranes formed by 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and TRH using NMR spectroscopy and molecular dynamics (MD) computer simulations. We compare dipolar couplings derived from DMPC/TRH trajectories with those determined (i) experimentally in TRH using conventional high-resolution NMR in a weakly ordered solvent (bicelles), and (ii) by solid-state NMR in multilamellar vesicles (MLV) formed by DMPC. Analysis of the experimental and MD-derived couplings in DMPC indicated that the force field used in the simulations reasonably well describes the experimental results with the exception for the glycerol fragment that exhibits significant deviations. The signs of dipolar couplings, not available from the experiments on highly ordered systems, were determined from the trajectory analysis. The crucial step in the analysis of residual dipolar couplings (RDCs) in TRH determined in a bicelle-environment was access to the conformational distributions derived from the MD trajectory. Furthermore, the conformational behavior of TRH, investigated by J-couplings, in the ordered and isotropic phases is essentially identical, indicating that the general assumptions in the analyses of RDCs are well founded.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations and NMR spectroscopy studies of trehalose–lipid bilayer systems

Kapla

Engström

Stevensson

et al. 2015

Phys. Chem. Chem. Phys.

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“…Die relativen Vorzeichen von Kopplungskonstanten werden üblicherweise aus Spektren erhalten, die auf dem E.COSY‐Prinzip beruhen 43. 44 Wir fanden HETLOC45, 46 (für n J C‐H und n D C‐H ) und XLOC47 (für n J H‐H und n D H‐H ) am hilfreichsten, da der Verschiebungsvektor von 1 J C‐H und 1 D C‐H , deren Vorzeichen eindeutig bekannt ist, und von der gesuchten Kopplungskonstante ( n J C‐H und n D C‐H bzw. n J H‐H und n D H‐H ) aufgespannt wird.…”

Section: Methodsunclassified

Bestimmung der relativen Konfiguration eines Fünfring‐Lactons aus dipolaren Restkopplungen

et al. 2006

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Syn‐ oder Anti‐pathie: Die relative Konfiguration eines α‐Methylen‐γ‐butyrolactons 1 kann mithilfe dipolarer Restkopplungen (RDCs) bestimmt werden. Konventionelle NMR‐Methoden schlugen fehl, da im Konformationsraum beider Diastereomere Strukturen existieren, die mit den experimentellen NOE‐Daten und 3J‐Kopplungskonstanten in Einklang sind. Aus Messungen von homo‐ and heteronuclearen RDCs und Vergleich mit den möglichen Konformeren kann geschlossen werden, dass 1 trans‐konfiguriert ist.

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“…As an example, the determination of the conformation of the trisaccharide raffinose (O-a-Dgalactopyranosyl-1-6-a-D-glucopyranosyl-b-1-2-D-fructofuranoside) in H 2 O was accomplished in our laboratory (Fig. 28) [65].…”

Section: Structure Determination Of An Oligosaccharidementioning

confidence: 99%

Untitled

Cited by 21 publications

References 0 publications

Molecular dynamics simulations and NMR spectroscopy studies of trehalose–lipid bilayer systems

Molecular dynamics simulations and NMR spectroscopy studies of trehalose–lipid bilayer systems

Bestimmung der relativen Konfiguration eines Fünfring‐Lactons aus dipolaren Restkopplungen

NMR Spectroscopy as a Tool for the Determination of Structure and Dynamics of Molecules

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