| Download ( PDF | 472kB) Repository staff only |
Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions
Article
Vrbka, Luboš, Jungwirth, Pavel
, Bauduin, Pierre, Touraud, Didier and Kunz, Werner
(2006)
Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions.
The journal of physical chemistry B 110 (13), pp. 7036-7043.
DOI to cite this document: 10.5283/epub.19
Abstract
The distribution of sodium, choline, sulfate, and chloride ions around two proteins, horseradish peroxidase (HRP) and bovine pancreatic trypsin inhibitor (BPTI), is investigated by means of molecular dynamics simulations with the aim to elucidate ion adsorption at the protein surface. Although the two proteins under investigation are very different from each other, the ion distributions around ...
The distribution of sodium, choline, sulfate, and chloride ions around two proteins, horseradish peroxidase (HRP) and bovine pancreatic trypsin inhibitor (BPTI), is investigated by means of molecular dynamics simulations with the aim to elucidate ion adsorption at the protein surface. Although the two proteins under investigation are very different from each other, the ion distributions around them are remarkably similar. Sulfate is always strongly attached to the proteins, choline shows a significant, but unspecific, propensity for the protein surfaces, and sodium ions have a weak surface affinity, while chloride has virtually no preference for the protein surface. In mixtures of all four ion species in protein solutions, the resulting distributions are almost a superposition of the distributions of sodium sulfate and choline chloride, except that sodium partially replaces choline close to the proteins. The present simulations support a picture of ions interacting with individual ionic and polar amino acid groups rather than with an averaged protein surface. The results thus show how subtle the so-called Hofmeister and electroselectivity effects are in salt solution of proteins, making all simplified interaction models questionable.
Alternative links to fulltext
Involved Institutions
Details
| Item type | Article | ||||
| Journal or Publication Title | The journal of physical chemistry B | ||||
| Publisher | AMER CHEMICAL SOC | ||||
| Place of Publication | WASHINGTON | ||||
| Volume | 110 | ||||
| Number of Issue or Book Chapter | 13 | ||||
| Page Range | pp. 7036-7043 | ||||
| Date | 6 April 2006 | ||||
| Date of publication | 05 Aug 2009 13:21 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz | ||||
| Identification Number |
| ||||
| Keywords | HOFMEISTER-SERIES; BINDING; RECEPTOR; ACETYLCHOLINE; MECHANISM; WATER; PH; | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Unknown | ||||
| Item ID | 19 |
Download Statistics
Download Statistics