Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.200900503 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Benchmark of Density Functional Theory in the Prediction of C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation.
J Chem Theory Comput
January 2025
Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Berlin 13125, Germany.
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been extensively used and benchmarked for isotropic NMR observables, the evaluation of the full chemical shielding tensor, which is necessary for interpreting residual chemical shift anisotropy (RCSA), has received much less attention, despite its recent applications in the structural elucidation of organic molecules. In this study, we present a comprehensive benchmark of carbon shielding anisotropies based on coupled cluster reference tensors taken from the NS372 benchmark data set.
View Article and Find Full Text PDFDynamic properties of isotropic DMPC/DHPC bicelles: Insights from solution NMR and MD simulations.
Biochem Biophys Res Commun
January 2025
Graduate School of Chemical Sciences and Engineering, Hokkaido University, N13, W8, Sapporo, 060-8628, Japan; Department of Chemistry, Faculty of Science, Hokkaido University, N8, W5, Sapporo, 060-0810, Japan. Electronic address:
Bicelles, an artificial disk-shaped lipid bilayer, are commonly used for the structural and functional characterization of membrane-bound proteins in an environment similar to that in intracellular membranes. Because the dynamics of the lipids that constitute bicelles exert a significant impact on the structure and function of the inserted proteins, we investigated the mobility of lipid molecules in bicelles composed of DMPC (14:0 PC) and DHPC (06:0 PC) using solution NMR and MD calculations. C R relaxation experiments for the acyl groups demonstrated that increasing bicelle sizes limit the rotational diffusion of acyl chain H-C bonds in DMPC.
View Article and Find Full Text PDFSolid-state H and C NMR studies of new ionic plastic-crystals with branched structures: [NEtMe(i-Pr)][BEtMe] ( = 1-3, = 0, 1).
Phys Chem Chem Phys
December 2024
Graduate School of Nanobioscience, Yokohama City University, Kanazawa-ku, Yokohama, 236-0027, Japan.
Eight salts of [NEtMe(i-Pr)][BEtMe] ( = 1-3, = 0, 1) were prepared to reduce Coulombic interactions in the crystals. These novel ionic plastic crystals exhibited low activation energies for isotropic rotational motion () and ion diffusion (). The lattice constant in the cubic structure indexed to a CsCl-type was larger than that of the corresponding plastic crystals of [NEtMe][BEtMe] (nonbranched sample).
View Article and Find Full Text PDFAtomic-Level Structure of the Organic-Inorganic Interface of Colloidal ZnO Nanoplatelets from Dynamic Nuclear Polarization-Enhanced NMR.
J Am Chem Soc
October 2024
CEA, IRIG-MEM, Universite Grenoble Alpes, 38000 Grenoble, France.
Colloidal semiconductor nanoplatelets (NPLs) have emerged as a new class of nanomaterials that can exhibit substantially distinct optical properties compared to those of isotropic quantum dots, which makes them prime candidates for new-generation optoelectronic devices. Insights into the structure and anisotropic growth of NPLs can offer a blueprint for their controlled fabrication. Here, we present an atomic-level investigation of the organic-inorganic interface structure in ultrathin and stable benzamidine ()-supported ZnO NPLs prepared by the modified ne-pot elf-upporting rganoetallic approach.
View Article and Find Full Text PDFReconstructing dietary practices at Tell Kamid el-Loz (Lebanon) during the Bronze and Iron Age III / Persian to Hellenistic periods using plant micro-remains from dental calculus and stable isotope analysis of bone collagen.
Archaeol Anthropol Sci
July 2024
Institute for Pre- and Protohistoric Archaeology and Archaeology of the Roman Provinces, Ludwig Maximilian University Munich, Munich, Germany.
Unlabelled: Tell Kamid el-Loz (Lebanon) was an important Bronze Age urban center that dominated one of the central crossroads of the Ancient Near East, connecting Egypt and the Levant with northern Mesopotamia, Anatolia, and Syria, as well as the interior with the Mediterranean coast. However, by the early Iron Age, the site had shrunk to a small rural settlement. Later, in the Iron Age III / Persian-Hellenistic, only enigmatic pits and a large cemetery remained.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!