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Computer Simulation Study of the Interactions Between Gold Clusters and Glutamate in Aqueous Solution

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Abstract

The objective of this study is to discuss the quantitative simulation results of Au n clusters (n = 3, 4) and glutamate–Au n complexes in water. To attain this goal, each species was first modeled by quantum mechanical calculations, and subsequently their properties in aqueous solution were studied by applying Monte Carlo simulations. The results of gas phase calculations showed that the glutamate–Au4 complex has a relatively higher interaction energy than do the other complexes. Solvation of glutamate–Au n complexes was investigated in terms of solvation Gibbs energy and, in continuation, compared with that of pure Au n clusters. The computations showed that complex formation enhances the solubility in water. Of the two glutamate–Au n complexes, glutamate–Au4 has the larger solubility in water. The resulting complexation Gibbs energies were also used to study the stability of related structures, indicating glutamate–Au3 is the most stable complex in aqueous solution.

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  1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Sepideh Ketabi & Tahereh Esteshfai

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Ketabi, S., Esteshfai, T. Computer Simulation Study of the Interactions Between Gold Clusters and Glutamate in Aqueous Solution. J Solution Chem 44, 2027–2041 (2015). https://doi.org/10.1007/s10953-015-0387-0

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