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Aerolysin Nanopore Electrochemistry.
Acc Chem Res
January 2025
Molecular Sensing and Imaging Center, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
ConspectusIons are the crucial signaling components for living organisms. In cells, their transportation across pore-forming membrane proteins is vital for regulating physiological functions, such as generating ionic current signals in response to target molecule recognition. This ion transport is affected by confined interactions and local environments within the protein pore.
View Article and Find Full Text PDFUnbiased picture of the ligand docking process for the hevein protein-oligosaccharide complex.
Sci Rep
January 2025
Department of Applied Chemistry, Faculty of Engineering, University of Miyazaki, 1-1 Nishi, Gakuen-Kibanadai, Miyazaki, 889-2192, Japan.
The ligand-docking behavior of hevein, the major latex protein from the rubber tree Hevea brasiliensis (Euphorbiaceae), has been investigated by the unguided molecular dynamics (MD) simulation method. An oligosaccharide molecule, initially placed in an arbitrary position, was allowed to move around hevein for a prolonged simulation time, on the order of microseconds, with the expectation of spontaneous ligand docking of the oligosaccharide molecule to the binding site of hevein. In the binary solution system consisting of a hevein molecule and a chito-trisaccharide (GlcNAc) molecule, three out of the six separate simulation runs successfully reproduced the complex structure of the observed binding from.
View Article and Find Full Text PDFModeling of the Carbohydrate Oxacarbenium Ionic Intermediates of Glycosylation Reactions with Explicit Account for Protective Group Effects.
ACS Omega
January 2025
Laboratory of Glycoconjugate Chemistry, N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow 119991, Russia.
O-Protected oxacarbenium ions are key intermediates of glycosylation reactions. The knowledge of their conformational preferences is crucial for choosing the correct blocking group pattern to achieve the required stereochemical outcome. This article describes a computational study of several glucosyl oxacarbenium cations.
View Article and Find Full Text PDFA theoretical investigation of spectroscopy properties and transition properties of TlBr cation.
Sci Rep
January 2025
Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin, China.
The potential energy curves, dipole moments and transition dipole moments of the 14 Λ-S states and 30 Ω states of TlBr cation were performed using the multi-reference configuration interaction method. The Davidson correction and spin-orbit coupling effects were also considered. The spectroscopic properties and transition properties of TlBr cation were reported at the first time.
View Article and Find Full Text PDFImproved Analysis of Glyphosate, Aminomethylphosphonic Acid, and Other Highly Polar Pesticides and Metabolites via the QuPPe Method by Employing Ethylenediaminetetraacetic Acid and IC-MS/MS.
J Agric Food Chem
January 2025
EU-Reference Laboratory for Pesticides Requiring Single Residue Methods (EURL-SRM), Chemisches und Veterinäruntersuchungsamt Stuttgart, Fellbach D-70736, Germany.
The quantification of glyphosate (Gly) and its metabolite aminomethylphosphonic acid (AMPA) in food is often impaired by matrix components. Specifically, interaction between the analytes and natural matrix components in food leads to reduced analyte recovery rates. Here, we studied how the addition of ethylenediaminetetraacetic acid (EDTA) impacted the QuPPe recovery rates of Gly and its metabolite in eight mostly problematic matrices using tandem mass spectrometry.
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