<p>Lecithin, a natural emulsifier, stabilizes white chocolate and enhances its processing. It primarily consists of phosphatidylcholine, phosphatidylinositol, phosphatidylethanolamine, and phosphatidic acid. However, its molecular-level interactions in white chocolate remain unclear. To address this, a molecular dynamics (MD) simulation investigates lecithin at 0, 0.5, and 1 wt%, with and without water. Analysis of radial distribution functions (RDF) reveals that 0.5 wt% lecithin promotes favourable interactions with sucrose, lactose, and water molecules. Hydrogen bonding (H-bond) analysis indicates that sucrose and lactose form comparable interactions with lecithin, reflecting their similar affinity toward the emulsifier at the molecular level. The study identifies 0.5 wt% as the optimal concentration for improving white chocolate’s quality and stability. MD simulations employ the Optimized Potentials for Liquid Simulations (OPLS) fsorce field to model the interactions between lecithin and the various components of white chocolate. These simulations are conducted using the GROMACS open-source software. In addition, molecular docking is performed to explore how lecithin interacts with proteins in the system. To evaluate lecithin’s behavior at different concentrations, both structural properties, such as RDF and H-bond, and transport properties, like mean square displacement (MSD), are examined. The simulation results offer an in-depth understanding of how lecithin interacts at the molecular level with white chocolate ingredients, ultimately identifying the most effective lecithin concentration (wt%) for optimal performance.</p>