CE determination of the thermodynamic pKa values and limiting ionic mobilities of 14 low molecular mass UV absorbing ampholytes for accurate characterization of the pH gradient in carrier ampholytes‐based IEF and its numeric simulation
Sign Up to like & getrecommendations! Published in 2019 at "ELECTROPHORESIS"
DOI: 10.1002/elps.201900381
Abstract: Fourteen low molecular mass UV absorbing ampholytes containing 1 or 2 weakly acidic and 1 or 2 weakly basic functional groups that best satisfy Rilbe's requirement for being good carrier ampholytes (ΔpKa = pKamonoanion ‒… read more here.
Keywords: values limiting; pka values; limiting ionic; pka ... See more keywords
Prediction of acid pKa values in the solvent acetone based on COSMO‐RS
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26864
Abstract: In this contribution we extent the use of the conductor‐like screening model for realistic solvation (COSMO‐RS) to the prediction of pKa values in acetone, a commonly used dipolar aprotic solvent. For this, we calculated the… read more here.
Keywords: prediction acid; cosmo prediction; pka; pka values ... See more keywords
Intrinsically disordered inhibitor of glutamine synthetase is a functional protein with random‐coil‐like pKa values
Sign Up to like & getrecommendations! Published in 2017 at "Protein Science"
DOI: 10.1002/pro.3157
Abstract: The sequential action of glutamine synthetase (GS) and glutamate synthase (GOGAT) in cyanobacteria allows the incorporation of ammonium into carbon skeletons. In the cyanobacterium Synechocystis sp. PCC 6803, the activity of GS is modulated by… read more here.
Keywords: protein; glutamine synthetase; random coil; pka values ... See more keywords
Correlation between the pKa and nuclear shielding of α-hydrogen of ketones
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4244-8
Abstract: The α-H acidity is an important chemical property of ketones that has attracted much research interest. Theoretical prediction of pKa for ketone α-H is significant. In this work, we theoretically studied the nuclear shielding of… read more here.
Keywords: calculated nuclear; pka values; enol forms; correlation ... See more keywords
Proteins as pH Sensors and Switches
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DOI: 10.1016/j.bpj.2016.11.991
Abstract: Ionizable residues buried in dry or hydrophobic environments in proteins can have extremely anomalous pKa values (pKa > 10 for Asp and Glu, pKa 5 for Lys). These buried ionizable groups are involved in many… read more here.
Keywords: asp glu; pka values; anomalous pka; sensors switches ... See more keywords
The pKa values of amine based solvents for CO2 capture and its temperature dependence—An analysis by density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Greenhouse Gas Control"
DOI: 10.1016/j.ijggc.2017.01.009
Abstract: Abstract A computational chemistry study has been employed to calculate the pKa values of alkylamines (primary, secondary and tertiary) used in the removal of carbon dioxide. A DFT-B3LYP level of theory with 6-311++G (d, p)… read more here.
Keywords: pka values; carbon dioxide; temperature dependence; pka ... See more keywords
Fluorescent Probes with High pKa Values Based on Traditional, Near-infrared Rhodamine, and Hemicyanine Fluorophores for Sensitive Detection of Lysosomal pH Variations.
Sign Up to like & getrecommendations! Published in 2019 at "Methods"
DOI: 10.1016/j.ymeth.2019.07.012
Abstract: Sterically hindered fluorescent probes (A-C) have been developed by introducing 2-aminophenylboronic acid pinacol ester to a traditional, A, a near-infrared rhodamine dye, B, and a near-infrared hemicyanine dye, C, forming closed spirolactam ring structures. Probe… read more here.
Keywords: lysosomal variations; pka values; near infrared; traditional near ... See more keywords
Quantifying Acidity in Heterogeneous Systems: Biphasic pKa Values.
Sign Up to like & getrecommendations! Published in 2022 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c05510
Abstract: Acidities of lipophilic compounds, such as various ligands or catalysts, in systems consisting of an aqueous phase at equilibrium with a water-immiscible phase (lipid bilayers, phase transfer catalysis, sensor membranes, to name just few) are… read more here.
Keywords: biphasic pka; quantifying acidity; pka values; phase ... See more keywords
Experimental Determination of pKa Values and Metal Binding for Biomolecular Compounds Using 31P NMR Spectroscopy
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DOI: 10.1021/acs.jchemed.7b00508
Abstract: This lab experiment uses 31P NMR spectroscopy of biomolecules to determine pKa values and the binding energies of metal/biomolecule complexes. Solutions of adenosine nucleotides are prepared, and a series of 31P NMR spectra are collected… read more here.
Keywords: 31p nmr; pka values; nmr spectroscopy; metal binding ... See more keywords
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00954
Abstract: Accurate prediction of the pKa's of protein residues is crucial to many applications in biological simulation and drug discovery. Here, we present the use of free energy perturbation (FEP) calculations for the prediction of single-protein… read more here.
Keywords: energy perturbation; accurate prediction; free energy; pka values ... See more keywords
Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths
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DOI: 10.1038/s42004-020-0264-7
Abstract: The accurate prediction of aqueous pKa values for tautomerizable compounds is a formidable task, even for the most established in silico tools. Empirical approaches often fall short due to a lack of pre-existing knowledge of… read more here.
Keywords: tautomerizable compounds; bond; pka values; pka ... See more keywords