Lima, Eduardo R. A. and Biscaia, Evaristo C. and Bostrom, Mathias and Tavares, Frederico W. (2010) Ion-specific thermodynamical properties of aqueous proteins. ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS, 82 (1). pp. 109-126. ISSN 0001-3765, 1678-2690
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Ion-specific interactions between two colloidal particles are calculated using a modified Poisson-Boltzmann (PB) equation and Monte Carlo (MC) simulations. PB equations present good results of ionic concentration profiles around a macroion, especially for salt solutions containing monovalent ions. These equations include not only electrostatic interactions, but also dispersion potentials originated from polarizabilities of ions and proteins. This enables us to predict ion-specific properties of colloidal systems. We compared results obtained from the modified PB equation with those from MC simulations and integral equations. Phase diagrams and osmotic second virial coefficients are also presented for different salt solutions at different pH and ionic strengths, in agreement with the experimental results observed Hofmeister effects. In order to include the water structure and hydration effect, we have used an effective interaction obtained from molecular dynamics of each ion and a hydrophobic surface combined with PB equation. The method has been proved to be efficient and suitable for describing phenomena where the water structure close to the interface plays an essential role. Important thermodynamic properties related to protein aggregation, essential in biotechnology and pharmaceutical industries, can be obtained from the method shown here.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | POISSON-BOLTZMANN EQUATION; DER-WAALS INTERACTIONS; ELECTROLYTE-SOLUTIONS; HOFMEISTER-SERIES; MEAN FORCE; RELATIVE EFFECTIVENESS; VANDERWAALS FORCES; SURFACE-TENSION; CO-ION; DISPERSION; colloid stability; Hofmeister series; potential of mean force; proteins |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Feb 2020 08:25 |
| Last Modified: | 07 Feb 2020 08:25 |
| URI: | https://pred.uni-regensburg.de/id/eprint/24995 |
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