title: Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: relevance to ion-protein interactions.
abstract: 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.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
authors.forename: Mario
authors.initials: M
authors.lastname: Vazdar
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
authors.forename: Philip E
authors.initials: PE
authors.lastname: Mason
mesh_terms: D002254:Carbonates / Q000737:chemistry*; D019791:Guanidine / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D053838:Scattering, Small Angle; D014867:Water / Q000737:chemistry
chemical_list: D002254:Carbonates; D007477:Ions; D011506:Proteins; D014867:Water; D019791:Guanidine