## Abstract ^1^H NMR spectra of ferricytochrome __c__‐551 were obtained in a variety of miscible aqueous buffer‐organic solvent mixtures. The p__K__~a~ of a haem carboxyl group within this protein was measured in several such solvent systems. This work was facilitated by the use of the Super water
A proposed solution for the determination of the ionization constants of sets of ionizing groups in proteins
✍ Scribed by Mario A. Marini; Charles J. Martin; Robert L. Berger; Luciano Forlani
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1974
- Tongue
- English
- Weight
- 652 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0006-3525
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✦ Synopsis
Abstract
A mixture of acids with known p__K__′ and in a known concentration was dissolved to simulate the ionic character of hemoglobin. The titration curves of the mixture were obtained in water and 3.6 M KCl at 20°C. These curves were subjected to analysis by a reiterative curve‐fitting procedure to determine if one could evaluate both the group ionization constants and the numbers of groups. This approach was successful in that the calculated parameters were within the experimental error encountered in obtaining these constants on each of the model compounds. However, analysis for the electrostatic interaction parameter w indicated that there was a possible effect on the ionization of formic acid, pyridine, imidazole, and the α‐amino group of glycylglycine in water and on imidazole and the α‐amino group of glycylglycine in 3.6 M KCl.
📜 SIMILAR VOLUMES
## Abstract In this report, we present a computational methodology for the pKa prediction of proteins, based on linear‐scaling molecular orbital calculations for their solution‐conformations obtained from NMR measurements. The method is used to predict the pKa values of five carboxylic acids (Asp7,