Unveiling Molecular Interactions in Chocolate by Molecular Dynamics: A Study on Caffeine, Fatty Acids, and Sugars

Abstract

This study investigates the incorporation of caffeine into chocolate protein bars, focusing on its interactions with fatty acids from cocoa powder and various sweeteners, including Acesulfame-K, Maltose, and Mannitol. Utilizing molecular dynamics simulations, hydrogen bonding, radial distribution function, and mean squared displacement are analyzed to understand the molecular behavior and interactions at the atomic level. The study reveals that caffeine’s interaction with fatty acids significantly influences the stability and efficacy of the final product. The choice of sweeteners also impacts these interactions, with each sugar demonstrating unique properties that affect the dynamics within the chocolate matrix. The simulations show subdiffusive to diffusive transitions, indicating strong initial binding that gradually loosens over time. This detailed molecular insight is crucial for optimizing the formulation, processing conditions, and storage of caffeine-fortified chocolate protein bars, ultimately enhancing product quality and bridging the knowledge gap in understanding how these molecular interactions affect the properties of chocolate protein bars.