On the hofmeister effect: Fluctuations at the protein-water interface and the surface tension

F. Bogár, Ferenc Bartha, Zoltán Násztor, László Fábián, Balázs Leitgeb, A. Dér

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We performed molecular dynamics simulations on the tryptophane-cage miniprotein using a nonpolarizable force field, in order to model the effect of concentrated water solutions of neutral salts on protein conformation, which is a manifestation of Hofmeister effects. From the equilibrium values and the fluctuations of the solvent accessible surface area of the miniprotein, the salt-induced changes of the mean value of protein-water interfacial tension were determined. At 300 K, the chaotropic ClO4 - and NO 3 - decreased the interfacial tension according to their position in the Hofmeister series (by approximately 5 and 2.7 mN/m, respectively), while the kosmotropic F- increased it (by 1 mN/m). These values were compared to those obtained from the Gibbs equation using the excess surface adsorption calculated from the probability distribution of the water molecules and ions around the miniprotein, and the two sets were found to be very close to each other. Our results present a direct evidence for the central role of interfacial tension and fluctuations at the protein-water interface in Hofmeister phenomena, and provide a computational method for the determination of the protein-water interfacial tension, establishing a link between the phenomenological and microscopic description of protein-water interfaces.

Original languageEnglish
Pages (from-to)8496-8504
Number of pages9
JournalJournal of Physical Chemistry B
Volume118
Issue number29
DOIs
Publication statusPublished - Jul 24 2014

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Surface tension
interfacial tension
proteins
Proteins
Water
water
Salts
salts
Gibbs equations
Computational methods
Probability distributions
field theory (physics)
Conformations
Molecular dynamics
Ions
molecular dynamics
Adsorption
Molecules
adsorption
Computer simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

On the hofmeister effect : Fluctuations at the protein-water interface and the surface tension. / Bogár, F.; Bartha, Ferenc; Násztor, Zoltán; Fábián, László; Leitgeb, Balázs; Dér, A.

In: Journal of Physical Chemistry B, Vol. 118, No. 29, 24.07.2014, p. 8496-8504.

Research output: Contribution to journalArticle

Bogár, F. ; Bartha, Ferenc ; Násztor, Zoltán ; Fábián, László ; Leitgeb, Balázs ; Dér, A. / On the hofmeister effect : Fluctuations at the protein-water interface and the surface tension. In: Journal of Physical Chemistry B. 2014 ; Vol. 118, No. 29. pp. 8496-8504.
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