To show the potential application of gold clusters as a drug delivery system, simulation results of thioguanine interaction with Au_n clusters in water were discussed in this research. First, quantum mechanical calculations were used to model Au_n clusters (n = 3–6), thioguanine, and thioguanine-Au_n complexes, and then to investigate their properties in the aqueous medium, Monte Carlo simulations were conducted. Gas-phase calculations showed a moderately higher binding energy for thioguanine-Au3, compare to the other ones. Monte Carlo simulation results revealed that the electrostatic interactions significantly contribute to solute-water interactions in thioguanine-Au_n solutions, and conversely, Van der Waals interactions are favored in Au_n clusters. Free energy calculations indicated that the associated free energy is enhanced by growing the cluster size, and Au₆ is an acceptable candidate for carrying thioguanine among studied clusters.

为了显示金团簇的潜在应用作为药物传递系统，以金硫鸟嘌呤的相互作用的模拟结果_ñ在水簇在这项研究进行了讨论。首先，使用量子力学计算对Au _n团簇（n = 3–6），硫代鸟嘌呤和硫代鸟嘌呤-Au _n配合物进行建模，然后研究其在水性介质中的特性，并进行了Monte Carlo模拟。气相计算表明，与其他相比，硫鸟嘌呤-Au3的结合能适度更高。蒙特卡罗模拟结果表明，静电相互作用显著有助于溶质水相互作用硫鸟嘌呤金_ñ解决方案，相反，范德华相互作用在Au _n簇中更受青睐。自由能计算表明，随着簇尺寸的增加，相关的自由能得到增强，Au ₆是在研究簇中携带硫鸟嘌呤的可接受的候选物。