Specific Ion Effects in Solutions of Globular Proteins: Comparison between Analytical Models and Simulation
-
Altmetric Citations
Bostrom, Mathias Anders; Tavares, Frederico W; Bratko, D.; Ninham, Barry
Description
Monte Carlo simulations have been performed for ion distributions outside a single globular macroion and for a pair of macroions, in different salt solutions. The model that we use includes both electrostatic and van der Waals interactions between ions and between ions and macroions. Simulation results are compared with the predictions of the Ornstein-Zernike equation with the hypernetted chain closure approximation and the nonlinear Poisson-Boltzmann equation, both augmented by pertinent van...[Show more]
dc.contributor.author | Bostrom, Mathias Anders | |
---|---|---|
dc.contributor.author | Tavares, Frederico W | |
dc.contributor.author | Bratko, D. | |
dc.contributor.author | Ninham, Barry | |
dc.date.accessioned | 2015-12-13T22:58:01Z | |
dc.identifier.issn | 1520-6106 | |
dc.identifier.uri | http://hdl.handle.net/1885/83249 | |
dc.description.abstract | Monte Carlo simulations have been performed for ion distributions outside a single globular macroion and for a pair of macroions, in different salt solutions. The model that we use includes both electrostatic and van der Waals interactions between ions and between ions and macroions. Simulation results are compared with the predictions of the Ornstein-Zernike equation with the hypernetted chain closure approximation and the nonlinear Poisson-Boltzmann equation, both augmented by pertinent van der Waals terms. Ion distributions from analytical approximations are generally very close to the simulation results. This demonstrates that properties that are related to ion distributions in the double layer outside a single interface can to a good approximation be obtained from the Poisson-Boltzmann equation. We also present simulation and integral equation results for the mean force between two globular macroions (with properties corresponding to those of hen-egg-white lysozyme protein at pH 4.3) in different salt solutions. The mean force and potential of mean force between the macroions become more attractive upon increasing the polarizability of the counterions (anions), in qualitative agreement with experiments. We finally show that the deduced second virial coefficients agree quite well with experimental results. | |
dc.publisher | American Chemical Society | |
dc.source | Journal of Physical Chemistry B | |
dc.subject | Keywords: Nonlinear Poisson-Boltzmann equation; Ornstein-Zernike equation; Single globular macroion; Van der Waals interactions; Computer simulation; Electrostatics; Polarization; Proteins; Salts; Ions; hen egg lysozyme; ion; lysozyme; animal; article; chemistry; c | |
dc.title | Specific Ion Effects in Solutions of Globular Proteins: Comparison between Analytical Models and Simulation | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.description.refereed | Yes | |
local.identifier.citationvolume | 109 | |
dc.date.issued | 2005 | |
local.identifier.absfor | 030601 - Catalysis and Mechanisms of Reactions | |
local.identifier.ariespublication | MigratedxPub11479 | |
local.type.status | Published Version | |
local.contributor.affiliation | Bostrom, Mathias Anders, Linkoping University | |
local.contributor.affiliation | Tavares, Frederico W, Universidade Federal do Rio de Janeiro | |
local.contributor.affiliation | Bratko, D., Virginia Commonwealth University | |
local.contributor.affiliation | Ninham, Barry, College of Physical and Mathematical Sciences, ANU | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.startpage | 24489 | |
local.bibliographicCitation.lastpage | 24494 | |
local.identifier.doi | 10.1021/jp0551869 | |
dc.date.updated | 2015-12-12T07:20:41Z | |
local.identifier.scopusID | 2-s2.0-30344438534 | |
Collections | ANU Research Publications |
Download
File | Description | Size | Format | Image |
---|---|---|---|---|
01_Bostrom_Specific_Ion_Effects_in_2005.pdf | 119.81 kB | Adobe PDF | Request a copy |
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.
Updated: 17 November 2022/ Responsible Officer: University Librarian/ Page Contact: Library Systems & Web Coordinator