| Abstrakt: |
To show the potential application of gold clusters as a drug delivery system, simulation results of thioguanine interaction with Aun clusters in water were discussed in this research. First, quantum mechanical calculations were used to model Aun clusters (n = 3–6), thioguanine, and thioguanine-Aun 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-Aun solutions, and conversely, Van der Waals interactions are favored in Aun 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. [ABSTRACT FROM AUTHOR] |
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