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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Patchy proteins, anions and the Hofmeister series

Author

  • Mikael Lund
  • Pavel Jungwirth

Summary, in English

We investigate specific anion binding to a range of patchy protein models and use our results to probe protein-protein interactions for aqueous lysozyme solutions. Our molecular simulation studies show that the ion-protein interaction mechanism and strength largely depend on the nature of the interfacial amino acid residues. Via direct ion pairing, small anions interact with charged side-chains while larger anions are attracted to non-polar residues due to several solvent assisted mechanisms. Incorporating ion and surface specificity into a mesoscopic model for protein-protein interactions we calculate the free energy of interaction between lysozyme molecules in aqueous solutions of sodium chloride and sodium iodide. In agreement with experiment, our finding is that 'salting out' follows the reverse Hofmeister series for pH below the iso-electric point and the direct series for pH above pI.

Publishing year

2008-12-10

Language

English

Publication/Series

Journal of Physics Condensed Matter

Volume

20

Issue

49

Document type

Journal article

Publisher

IOP Publishing

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 0953-8984