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Ion-specific thermodynamical properties of aqueous proteins

Lima, Eduardo R A (author)
University Fed Rio de Janeiro
Biscaia Jr, Evaristo C (author)
University Fed Rio de Janeiro
Boström, Mathias (author)
Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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Tavares, Frederico W (author)
University Fed Rio de Janeiro
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 (creator_code:org_t)
2010
2010
English.
In: ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS. - 0001-3765. ; 82:1, s. 109-126
  • Journal article (peer-reviewed)
Abstract Subject headings
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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.

Keyword

colloid stability
Hofmeister series
potential of mean force
proteins
TECHNOLOGY
TEKNIKVETENSKAP

Publication and Content Type

ref (subject category)
art (subject category)

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