Inverted Hydration Layers on Bio-Magnesium Surfaces in the Initial Degradation Stage and their Influence on Adsorption of Amino Acid Analogues: The Metadynamics Simulations

Deeply exploring the interaction of biomolecules with magnesium in solution is essential to understand the formation of complex bio-magnesium interfaces accompanied with corrosion products. Using the accelerated metadynamics simulations, we have investigated the interactions of amino acid analogues on clean and hydroxylated Mg(0001) surfaces by identifying their free energy barriers and adsorption sites. We find that there are two hydration...