Molecular dynamics simulations of PAMAM dendrimer-encapsulated Au nanoparticles of different sizes under different pH conditions

Molecular dynamics (MD) simulations were carried out to investigate the conformations of fourth generation polyamidoamine (G4 PAMAM) dendrimer-encapsulated Au nanoparticles (AuNPs) of different sizes at different pH conditions. The consistent valence force field (CVFF) was used to model the interaction between the atoms of G4 PAMAM dendrimer and water molecules as well as their interactions with the Au atoms of AuNP. The many-body tight-binding potential was adopted to describe the interaction between Au atoms. The simulation results show a single G4 PAMAM dendrimer can only partially cover the AuNP when its diameter is larger than 2.3 nm. According to the variations of radius of gyration (R-g) values, the conformations of PAMAM dendrimers become more compact after covering the AuNP at neutral pH. According to the Stokes-Einstein (SE) relation and the diffusion coefficients obtained by the Einstein equation, it was proposed that both the PAMAM dendrimer conformation and the interaction strength between the PAMAM/AuNP and water molecules have significant influences on the diffusion behaviors of PAMAM/AuNP systems. (c) 2017 Elsevier B.V. All rights reserved.