Elucidating the binding mechanism of thione‐containing mercaptopurine and thioguanine drugs to small gold clusters

Volume: 41, Issue: 19, Pages: 1748 - 1758
Published: May 1, 2020
Abstract
Density functional theory methods were employed to clarify the adsorption/desorption behaviors of the thione-containing mercaptopurine and thioguanine drugs on the gold surface using both small Au6 and Au8 clusters as model reactants. Structural features, thermodynamic parameters, bonding characteristics, and electronic properties of the resulting complexes were investigated using the Perdew-Burke-Ernzerhof (PBE) and LC-BLYP functionals along...
Paper Details
Title
Elucidating the binding mechanism of thione‐containing mercaptopurine and thioguanine drugs to small gold clusters
Published Date
May 1, 2020
Volume
41
Issue
19
Pages
1748 - 1758
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