Unveiling the potential of RADA16-I peptide-coated silver nanoparticles for biomedical uses: a computational study.

Nanomaterials, specifically silver nanoparticles (AgNPs), have demonstrated great potential in biomedical applications due to their unique properties, such as antimicrobial activity and conductivity. One promising strategy to improve their biocompatibility and functional specificity is through the functionalization of AgNPs with peptides. By attaching peptides to the surface of AgNPs, their interaction with biological systems can be enhanced and tailored for specific applications. This computational study uses classical molecular dynamics and enhancement sampling techniques to investigate the interaction between AgNPs and RADA16-I peptides, as well as their derivative CLKRADA16-I. It utilizes classical molecular dynamics and enhanced sampling methods to gain insights into the structural information and details of their interaction. Furthermore, this study addresses the need for a better understanding of the interaction between composite materials made of nanoparticles and peptides. Our results demonstrate that the incorporation of the CLK motif significantly augments both structural stability and the binding affinity of peptides to silver nanoparticles. Through computational simulations, we observed that peptides modified with the CLK motif (CLKRADA16-I) exhibit a higher binding affinity toward a silver surface model, with the adsorption energy increasing by up to 4.2 kcal mol relative to unmodified peptides. This calculated interaction energy boosts adsorption and surface coverage, facilitating a packed and more effective peptide coating on the silver nanoparticles. These findings pave the way for the advancement of AgNPs as versatile agents in nanomedicine, particularly necessitating precise molecular recognition and robust bioactive scaffolding. Our study enhances the understanding of nanoparticle-peptide conjugates and their implications for designing next-generation nanomaterials.