DFT-guided charge-state engineering of gold clusters for levodopa recognition: fundamental principles for drug delivery applications

Key Points

• The aim is to understand how charge-state engineering influences levodopa adsorption on gold clusters.
• Investigated the effects of charge states (cationic, neutral, anionic) on the binding of levodopa to gold clusters using DFT (Density Functional Theory) calculations.
• Cationic clusters bind levodopa strongly, enhancing adsorption.
• Neutral clusters exhibit tunable adsorption characteristics, allowing for flexibility in binding.
• Anionic clusters display weak and unfavorable interactions with levodopa, indicating poor binding efficiency.