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Anomalous Protein-Protein Interactions in Multivalent Salt Solution

Pasquier, Coralie LU ; Vazdar, Mario; Forsman, Jan LU ; Jungwirth, Pavel and Lund, Mikael LU (2017) In Journal of Physical Chemistry B 121(14). p.3000-3006
Abstract

The stability of aqueous protein solutions is strongly affected by multivalent ions, which induce ion-ion correlations beyond the scope of classical mean-field theory. Using all-atom molecular dynamics (MD) and coarse grained Monte Carlo (MC) simulations, we investigate the interaction between a pair of protein molecules in 3:1 electrolyte solution. In agreement with available experimental findings of "reentrant protein condensation", we observe an anomalous trend in the protein-protein potential of mean force with increasing electrolyte concentration in the order: (i) double-layer repulsion, (ii) ion-ion correlation attraction, (iii) overcharge repulsion, and in excess of 1:1 salt, (iv) non Coulombic attraction. To efficiently sample... (More)

The stability of aqueous protein solutions is strongly affected by multivalent ions, which induce ion-ion correlations beyond the scope of classical mean-field theory. Using all-atom molecular dynamics (MD) and coarse grained Monte Carlo (MC) simulations, we investigate the interaction between a pair of protein molecules in 3:1 electrolyte solution. In agreement with available experimental findings of "reentrant protein condensation", we observe an anomalous trend in the protein-protein potential of mean force with increasing electrolyte concentration in the order: (i) double-layer repulsion, (ii) ion-ion correlation attraction, (iii) overcharge repulsion, and in excess of 1:1 salt, (iv) non Coulombic attraction. To efficiently sample configurational space we explore hybrid continuum solvent models, applicable to many-protein systems, where weakly coupled ions are treated implicitly, while strongly coupled ones are treated explicitly. Good agreement is found with the primitive model of electrolytes, as well as with atomic models of protein and solvent.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry B
volume
121
issue
14
pages
7 pages
publisher
The American Chemical Society
external identifiers
  • scopus:85020040861
  • wos:000399435400009
ISSN
1520-6106
DOI
10.1021/acs.jpcb.7b01051
language
English
LU publication?
yes
id
5488a1e3-8000-403e-8b6a-7463bf3abe3c
date added to LUP
2017-06-28 15:53:12
date last changed
2017-09-18 11:43:37
@article{5488a1e3-8000-403e-8b6a-7463bf3abe3c,
  abstract     = {<p>The stability of aqueous protein solutions is strongly affected by multivalent ions, which induce ion-ion correlations beyond the scope of classical mean-field theory. Using all-atom molecular dynamics (MD) and coarse grained Monte Carlo (MC) simulations, we investigate the interaction between a pair of protein molecules in 3:1 electrolyte solution. In agreement with available experimental findings of "reentrant protein condensation", we observe an anomalous trend in the protein-protein potential of mean force with increasing electrolyte concentration in the order: (i) double-layer repulsion, (ii) ion-ion correlation attraction, (iii) overcharge repulsion, and in excess of 1:1 salt, (iv) non Coulombic attraction. To efficiently sample configurational space we explore hybrid continuum solvent models, applicable to many-protein systems, where weakly coupled ions are treated implicitly, while strongly coupled ones are treated explicitly. Good agreement is found with the primitive model of electrolytes, as well as with atomic models of protein and solvent.</p>},
  author       = {Pasquier, Coralie and Vazdar, Mario and Forsman, Jan and Jungwirth, Pavel and Lund, Mikael},
  issn         = {1520-6106},
  language     = {eng},
  month        = {04},
  number       = {14},
  pages        = {3000--3006},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry B},
  title        = {Anomalous Protein-Protein Interactions in Multivalent Salt Solution},
  url          = {http://dx.doi.org/10.1021/acs.jpcb.7b01051},
  volume       = {121},
  year         = {2017},
}