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Ion binding to biomolecules

Lund, Mikael LU orcid ; Heyda, Jan and Jungwirth, Pavel (2009) p.217-230
Abstract

We investigated specific anion binding to basic amino acid residues as well as to a range of patchy protein models. This microscopic information was subsequently used to probe protein–protein interactions for aqueous lysozyme solutions. Using computer simulations to study both atomistic and coarse grained protein molecules, it is shown that the ion–protein interaction mechanism as well as magnitude is largely controlled by the nature of the interfacial amino acid residues. Small anions interact with charged side-chains via ionpairing while larger, poorly hydrated anions are attracted to nonpolar residues due to a number of solvent-assisted mechanisms. Taking into account ion and surface specificity in a mesoscopic model for... (More)

We investigated specific anion binding to basic amino acid residues as well as to a range of patchy protein models. This microscopic information was subsequently used to probe protein–protein interactions for aqueous lysozyme solutions. Using computer simulations to study both atomistic and coarse grained protein molecules, it is shown that the ion–protein interaction mechanism as well as magnitude is largely controlled by the nature of the interfacial amino acid residues. Small anions interact with charged side-chains via ionpairing while larger, poorly hydrated anions are attracted to nonpolar residues due to a number of solvent-assisted mechanisms. Taking into account ion and surface specificity in a mesoscopic model for protein–protein interactions, we investigated the association of the protein lysozyme in aqueous solutions of sodium iodide and sodium chloride. As observed experimentally, it is found that ‘salting out’ of lysozyme follows the reverse Hofmeister series for pH below the iso-electric point and the direct series for pH above.

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Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
host publication
Specific Ion Effects
editor
Kunz, Werner
pages
14 pages
publisher
World Scientific Publishing
external identifiers
  • scopus:84967344399
ISBN
9789814271585
9789814468176
9789814271578
DOI
10.1142/9789814271585_0008
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2010 by World Scientific Publishing Co. Pte. Ltd. All Rights Reserved.
id
d628ece4-ab94-4362-96e1-6a80f713933e
date added to LUP
2021-11-12 13:07:08
date last changed
2022-08-12 01:43:37
@inbook{d628ece4-ab94-4362-96e1-6a80f713933e,
  abstract     = {{<p>We investigated specific anion binding to basic amino acid residues as well as to a range of patchy protein models. This microscopic information was subsequently used to probe protein–protein interactions for aqueous lysozyme solutions. Using computer simulations to study both atomistic and coarse grained protein molecules, it is shown that the ion–protein interaction mechanism as well as magnitude is largely controlled by the nature of the interfacial amino acid residues. Small anions interact with charged side-chains via ionpairing while larger, poorly hydrated anions are attracted to nonpolar residues due to a number of solvent-assisted mechanisms. Taking into account ion and surface specificity in a mesoscopic model for protein–protein interactions, we investigated the association of the protein lysozyme in aqueous solutions of sodium iodide and sodium chloride. As observed experimentally, it is found that ‘salting out’ of lysozyme follows the reverse Hofmeister series for pH below the iso-electric point and the direct series for pH above.</p>}},
  author       = {{Lund, Mikael and Heyda, Jan and Jungwirth, Pavel}},
  booktitle    = {{Specific Ion Effects}},
  editor       = {{Kunz, Werner}},
  isbn         = {{9789814271585}},
  language     = {{eng}},
  month        = {{01}},
  pages        = {{217--230}},
  publisher    = {{World Scientific Publishing}},
  title        = {{Ion binding to biomolecules}},
  url          = {{http://dx.doi.org/10.1142/9789814271585_0008}},
  doi          = {{10.1142/9789814271585_0008}},
  year         = {{2009}},
}