Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: relevance to ion-protein interactions
Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články, práce podpořená grantem
PubMed
23245268
DOI
10.1021/jp310719g
Knihovny.cz E-zdroje
- MeSH
- guanidin chemie MeSH
- ionty chemie MeSH
- maloúhlový rozptyl MeSH
- neutronová difrakce MeSH
- proteiny chemie metabolismus MeSH
- simulace molekulární dynamiky * MeSH
- uhličitany chemie MeSH
- voda chemie MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Názvy látek
- guanidin MeSH
- ionty MeSH
- proteiny MeSH
- uhličitany MeSH
- voda MeSH
Guanidinium carbonate was used in this study as a simple proxy for the biologically relevant arginine-carbonate interactions in water. Molecular dynamics (MD) simulations of guanidinium carbonate were performed with nonpolarizible water using two implementations of the ion force fields. In the first, the ions had full charges, while in the second, the ions had reduced charges in order to effectively account for electronic polarization effects of water. The results from the simulations were then compared to data from previous neutron scattering experiments. It was found that there were significant discrepancies between the full charge force field MD simulations and the experimental results due to excessive ion pairing and clustering in the former. In contrast, reducing the ionic charges yields a more regular solution with a simulated structure, which fits well the experimental data.
Citace poskytuje Crossref.org
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