TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: Relevance to ion-protein interactions

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut1844-1848
Sivumäärä5
JulkaisuJournal of Physical Chemistry Part B
Vuosikerta117
Numero6
DOI - pysyväislinkit
TilaJulkaistu - 14 helmikuuta 2013
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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.