Molecular motions are fundamental to the existence of life, and NMR spectroscopy remains one of the most useful and powerful methods to measure their rates and molecular characteristics. Multiple experimental methods are available for measuring the NMR relaxation properties and these can require different methods for extracting model parameters. We present here a new software application, RING NMR Dynamics, that is designed to support analysis of multiple relaxation types. The initial release of RING NMR Dynamics supports the analysis of exponential decay experiments such as T and T, as well as CEST and R and R relaxation dispersion. The software runs on multiple operating systems in both a command line mode and a user-friendly GUI that allows visualizing and simulating relaxation data. Interaction with another program, NMRFx Analyst, allows drilling down from the derived relaxation parameters to the raw spectral data.
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http://dx.doi.org/10.1007/s10858-020-00350-w | DOI Listing |
Fitoterapia
January 2025
School of Biological Sciences and Technology, University of Jinan, Jinan 250022, China; Shandong Engineering Research Center of Key Technologies for High-Value and High-Efficiency Full Industry Chain of Lonicera japonica, Linyi 273399, China. Electronic address:
Two undescribed oxazole-containing diterpenoids (1-2) and a new diterpenoid (3) were isolated from the roots of Salvia miltiorrhiza. Their structures were elucidated by extensive HRESIMS and NMR spectroscopic analysis, and the absolute configurations of 1 and 3 were confirmed by comparison of the calculated and experimental electronic circular dichroism (ECD) spectra. Compound 1 represents the first example of an abietane diterpenoid with a benzo[d]oxazole unit fused in the ring B of the abietane skeleton.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
Institute of Inorganic Chemistry, Czech Academy of Sciences, 250 68 Husinec-Řež, Czech Republic.
Co-pyrolysis reactions of BBr with SBr at 350 °C yielded the brominated thiaboranes -SBBr (1), -1-SBBr (2) and -SBBr (3), confirmed by high-resolution mass spectrometry, experimental and computational B NMR spectroscopy. The strong Br(σ-hole)⋯Br(ring) attraction has been the decisive energy contribution in the crystal of 1.
View Article and Find Full Text PDFPolymers (Basel)
December 2024
Key Laboratory of Organosilicon Chemistry and Material Technology, College of Material, Chemistry and Chemical Engineering, Ministry of Education, Hangzhou Normal University, Hangzhou 311121, China.
A series of Si-H- or Si-Vi-terminated, branched and linear oligomers containing MeSiO segments were prepared by equilibrium polymerization or non-equilibrium polymerization initiated by living anions, respectively. These oligomers were used to improve the defects of concentrated crosslinking points and the high hardness of crosslinked products when using phenyltris(dimethylsiloxy)silane or 1,1,5,5-tetramethyl-3,3-diphenyl trisiloxane as crosslinking agents in the preparation of silicone gel. NMR, FT-IR, and GPC characterized the structure and molecular weight information of the prepared oligomers.
View Article and Find Full Text PDFJ Biol Chem
January 2025
Departamento de Bioquímica, IQ, Universidade de São Paulo, 05508-000, São Paulo, Brazil.
The Min system is a key spatial regulator of cell division in rod-shaped bacteria and the first FtsZ negative modulator to be recognized. Nevertheless, despite extensive genetic and in vitro studies, the molecular mechanism used by MinC to inhibit Z-ring formation remains incompletely understood. The crystallization of FtsZ in complex with other negative regulators such as SulA and MciZ has provided important structural information to corroborate in vitro experiments and establish the mechanism of Z-ring antagonism by these modulators.
View Article and Find Full Text PDFNeuroimage
January 2025
Center for Magnetic Resonance Research, Department of Radiology, University of Minnesota, Minneapolis, USA.
Introduction: Ultra-high-field magnetic resonance (MR) systems (7 T and 9.4 T) offer the ability to probe human brain metabolism with enhanced precision. Here, we present the preliminary findings from 3D MR spectroscopic imaging (MRSI) of the human brain conducted with the world's first 10.
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