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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules

Author

  • Anil Kurut Sabanoglu
  • Mikael Lund

Summary, in English

Oblivious to ion specificity, pH has been a key parameter for macromolecular solutions for little more than a century. We here widen the concept by describing the ionization of macromolecules not only via pH, but also pX where X are other binding species. Using binding constants, measured by NMR, of chloride and thiocyanate to amino acid motifs on g-crystallin, we calculate i) titration curves as a function of pH and pX and ii) estimate second virial coefficients using both approximate theory and computer simulations. In agreement with experiment, a Hofmeister reversal for protein-protein interactions is observed when crossing iso-electric conditions. Thiocyanate binding further leads to large charge fluctuations that may trigger intermolecular charge regulation interactions.

Department/s

  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2013

Language

English

Pages

271-278

Publication/Series

Faraday Discussions

Volume

160

Document type

Journal article

Publisher

Royal Society of Chemistry

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1364-5498