Anomalous Protein-Protein Interactions in Multivalent Salt Solution
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00475326" target="_blank" >RIV/61388963:_____/17:00475326 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcb.7b01051" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.7b01051</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.7b01051" target="_blank" >10.1021/acs.jpcb.7b01051</a>
Alternative languages
Result language
angličtina
Original language name
Anomalous Protein-Protein Interactions in Multivalent Salt Solution
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA16-01074S" target="_blank" >GA16-01074S: Beyond the Hofmeister Series: From Molecular Understanding of Specific Ion Effects to their Biological Function</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
121
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
3000-3006
UT code for WoS article
000399435400009
EID of the result in the Scopus database
2-s2.0-85020040861