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Specific ion effects in solutions of globular proteins: Comparison between analytical models and simulation
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
Escola de Química, Universidade Federal do Rio de Janeiro, Brazil.
Department of Chemistry, Virginia Commonwealth University, Richmond, VA 23284.
Research School of Physical Sciences and Engineering, Australian National University, Canberra 0200, Australia.
2005 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, Vol. 109, no 51, 24489-24494 p.Article in journal (Refereed) Published
Abstract [en]

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. © 2005 American Chemical Society.

Place, publisher, year, edition, pages
2005. Vol. 109, no 51, 24489-24494 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-50332DOI: 10.1021/jp0551869OAI: diva2:271228
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-12

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Boström, Mathias
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