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Literature DB >> 15214406

Determination of microscopic acid-base parameters from NMR-pH titrations.

Zoltán Szakács¹, Márta Kraszni, Béla Noszál.

Abstract

The theory and practice of proton microspeciation based on NMR-pH titrations are surveyed. Principles of bi-, tri-, tetra-, and n-protic microequilibrium systems are discussed. Evaluation methods are exemplified by case studies on bi- and tetraprotic biomolecules. Selection criteria and properties of 'reporter' NMR nuclei are described. Literature data on complete microspeciations of small ligands and site-specific basicity characterizations of peptides and proteins are critically reviewed.

Entities: Chemical Species

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Year: 2004 PMID： 15214406 DOI： 10.1007/s00216-003-2390-3

Source DB: PubMed Journal: Anal Bioanal Chem ISSN： 1618-2642 Impact factor: 4.142

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Cited

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Determination of microscopic acid-base parameters from NMR-pH titrations.

Review 1. Modeling kinetics of subcellular disposition of chemicals.

2. pK_a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

3. Dissecting electrostatic interactions in Bacillus circulans xylanase through NMR-monitored pH titrations.

4. Antidiabetic vanadium compound and membrane interfaces: interface-facilitated metal complex hydrolysis.

5. pH-dependent random coil (1)H, (13)C, and (15)N chemical shifts of the ionizable amino acids: a guide for protein pK a measurements.

6. Elucidation of isoform-dependent pH sensitivity of troponin i by NMR spectroscopy.

7. Quantifying charge state heterogeneity for proteins with multiple ionizable residues.

8. Multiple protonation states of vesicular acetylcholine transporter detected by binding of [3H]vesamicol.

9. Effect of methylation on the side-chain pKa value of arginine.

10. ¹³C longitudinal relaxation time measurements and DFT-GIAO NMR computations for two ammonium ions of a tetraazamacrocyclic scorpiand system.