Solid-state NMR GIPAW DFT Simulation Visualisation 1. Introduction First-principles calculations of NMR parameters in the solid state are a vital component of the NMR crystallography toolbox, providing a connection between the underlying atomistic structure and the observed NMR spectrum [1], [2]. Su...
where λ denotes the wavelength, and λminand λmaxare the wavelengths at the lower end and the higher end of the spectrum, respectively. The reference spectrum (Supplementary Fig.9, black curve) was measured in the H2O based NMR buffer at 20 °C. To mimic the thermal unfolding condition...
. Moreover, the micro-Raman spectrum shows that the two W present in the peptide sequence are in two distinct environments and that there is no β-sheet network within the three types of assemblies, that is, large nanotubes, small and large crystals (Supplementary Note 4). This information ...
In part (a) the solid-state 2H NMR spectrum of a representative phospholipid (DMPC-d54) in the liquid-crystalline state (also known as liquid-disordered, ld) is seen to comprise a set of residual quadrupolar couplings. From the atomistically resolved RQCs, the orientational order parameters ...
spectrum is reproduced in Figure 2, and while even at 100 MHz valuable information 116 HO'' NATURAL PRODUCTS CHEMISTRY 1950 TO 1980 (e.g. methyl groups, olefinic proton, proton attached to hydroxyl-bearing carbon) could be deduced, the resolving capability of a 300 MHz instrument was ...
NMR studies of CypA performed by Kern and coworkers, have suggested a link between internal protein dynamics and substrate isomerization step [15,16]. The studies were based on15N spin relaxation investigations of small peptide substrate as well as two-dimensional (2D)1H-15N heteronuclear exchange...
Paramagnetic metal complexes as water proton relaxation agents for NMR imaging: theory and design Permutation group-theoretical methods are used to study the chiralization of achiral polyhedral skeletons with v vertices by successive ligand replacement... Lauffer,B Randall - 《Chemical Reviews》 被引量...
An indepedent measurement of domain size from proton spin diffusion experiemtns allows for an estiamte of the xenon diffusion constant at the coalescence temerature. For comparison, at a temeprature 223 K, polyethylene remains a single line consistent with xenon being dissolved in only the ...
4. Structural evolution of bR: resolving a revolving photocycle 5. The primary proton transfer event and vectoriality of the pump 6. Overview of the structural mechanism Acknowledgements ReferencesShow full outline Cited by (178) Figures (11) Show 5 more figuresBiochimica...
During the degradation tests, the changes of the samples were evaluated using optical microscopy, 1H NMR (proton nuclear magnetic resonance) and GPC (gel permeation chromatography) techniques. The structures of the degradation products were investigated using ESI-MSn (mass spectrometry with electrospray ...