Multilayer Model of Gold Nanoparticles (AuNPs) and Its Application in the Classical Molecular Dynamics Simulation of Citrate-Capped AuNPs

• DOI: 10.1021/acs.jpcb.3c00771
• Publication Date: 2023-08-04T17:36:35Z
• Authors: Regaputra S. Janitra; Wanda Destiarani; Ari Hardianto; Umi Baroroh; Fauzian G. Rohmat...; Rustaman; Toto Subroto; Rukiah; Muhammad Yusuf
• Keywords: Partial charge; Surface charge

Studies on the interaction between gold nanoparticles (AuNPs) and functional proteins have been useful in developing diagnostic therapeutic agents. Such studies require a realistic computational model of AuNPs for successful molecular design works. This study offers new multilayer to address inconsistency its mechanics' interpretation AuNP's plasmonic nature. We performed partial charge quantum calculation using Au13 Au55 models. The result showed that it has negative charges surface positive inner part, indicating AuNP should be composed multiatom types. tested parameters these (Au) atoms classical dynamics simulation (CMD) AuNPs. our better simulating adsorption Na+ dicarboxy acetone terms consistency with density than zero Au interface force field (IFF). proposed multiple-charged can developed further into simpler four-atom type larger size.