Mechanisms Underlying the Formation of Amylose– Lauric Acid−β-Lactoglobulin Complexes: Experimental and Molecular Dynamics Studies

The aim of the present study was to reveal the mechanisms underlying the formation of ternary complexes with a model system of amylose (AM), lauric acid (LA), and β-lactoglobulin (βLG) using experimental studies and molecular dynamics (MD) simulations. Experimental analyses showed that hydrophobic interactions and hydrogen bonds contributed more than electrostatic forces to the formation of the AM−LA–βLG complex. MD simulations indicated that interactions between AM and βLG through electrostatic forces and hydrogen bonds, and to a less extent van der Waals forces, and interactions between AM and LA through van der Waals forces, were mostly responsible for complex formation. The combination of experimental results and MD simulations has provided new mechanistic insights and led us to conclude that hydrophobic interactions, van der Waals forces between AM and LA, and van der Waals forces and hydrogen bonds between AM and βLG were the main driving forces for the formation of the AM–LA−βLG complex.