Asymmetric hybrid Janus nanoparticles integrate two chemically different domains with distinguished functionalities into one single inorganic structure system. The obtention of these structures combining organic and inorganic materials has received considerable interest in biomedical applications, especially in drug delivery, imaging, and sensing, thereby captivating the worldwide scientific community. Furthermore, since physical and chemical properties are a direct consequence of its electronic structure, which depends on its geometrical configuration, several models of Janus particles have been proposed to understand the conditions that can lead to the formation of such systems.<br/>Herein, a coarse-grained study of the formation of bispecific gold nanoparticles was performed applying Dissipative Particle Dynamics-Monte Carlo hybrid models. Two different antibodies, IgG anti-HIVgp120 (A32) and IgG anti-human CD16 (clone 3G8), recognizing the CD4 receptor of HIV-infected cells and CD16 receptor expressed in natural killer cells, respectively, were used. Coarse-grained models were applied to represent a unique gold nanoparticle formed by aggrupation of gold beads. Likewise, antibodies were firstly represented as an aggrupation of aminoacids’ sequences into one bead. Later, a more complex coarse-grained model of antibodies according to their crystallization and binding site regions was developed. Therefore, antibodies were composed of four beads representing its Y-like shape. To set the interacting parameters between all compounds, we based our results on DFT calculations. Results showed that the difference between the antibodies binding site sequences is crucial for obtaining Janus distributions.

Applying coarse-grained models to obtain Janus nanoparticle distributions

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.