Aqueous Guanidinium鈥揅arbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion鈥揚rotein Interactions

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• 作者：Mario Vazdar ; Pavel Jungwirth ; Philip E. Mason
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：February 14, 2013
• 年：2013
• 卷：117
• 期：6
• 页码：1844-1848
• 全文大小：272K
• 年卷期：v.117,no.6(February 14, 2013)
• ISSN：1520-5207

文摘

Guanidinium carbonate was used in this study as a simple proxy for the biologically relevant arginine鈥揷arbonate 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.