Simulations of L-cysteine molecules attaching on Au nanoparticles provide insight on how larger bio-molecules (such as proteins and peptides) can interact with Au nanoparticles. The attaching mode is still in debate and of strong impact on the fundamental research in bio-sensors and bio-medicine. We used a Density Functional Theory (DFT) approach to calculate the interactions between L-cysteine molecules and the quantum sized Au nanoparticle Au55. Our results support the attaching mode recognized in solid state NMR studies, which indicate a double layer of L-cysteine molecules is the likely configuration. A strong electronic interaction between gold and sulfur atoms establishes a strong-bonding inner layer, while a hydrogen-bond network between zwitterion-structured cysteine molecules stabilizes the existence of a second layer with thiol (-SH) groups oriented outward. Such a structure has high potential for further bio-functionalization.

Theoretical study of L-cysteine ligand interaction with Au<sub>55</sub> nanoparticle

245th National Meeting (2013)

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Theoretical study of L-cysteine ligand interaction with Au55 nanoparticle

Theoretical study of L-cysteine ligand interaction with Au₅₅ nanoparticle