Molecular Mechanics of Chitin-Protein Interface: Terminus and Side Chain

Chitin and protein are two main building blocks for many natural biomaterials such as crustacean cuticles, sponge skeletons and squid beaks. These biological materials gain growing interests with respect to biomimetic material design, since they possess great mechanical properties due to their evolutionarily refined structures at different hierarchy levels. The interaction between chitin and protein critically determines the properties of the composite biological materials. Moreover, living organisms usually encounter a complex environment, and ambient conditions like water, pH and ions are critical factors towards the structural integrity of biomaterials such as the chitin-protein composites. It is therefore essential to study the chitin-protein interface under different environmental conditions. Here, an atomistic model consisting of a chitin substrate and a protein filament is constructed, which is regarded as a representative of the chitin-protein interface existing in many chitin-based biomaterials. Based on this model, the mechanical properties of chitin-protein interface under different moisture and pH values are investigated through molecular dynamics simulations. The results reveal that there is a weakening effect of water towards the chitin-protein interface, as well as the influence of acidity, i.e. the protonated protein in acidic environment forms a stronger adhesion to chitin than that in the alkaline environment. In addition, the effect from side-chain of protein is studied and it is found that certain kinds of amino acid can form hydrophobic connections to chitin surface, which means that these peptides partly dodge the weakening effect of water. Our observation indicates that terminuses and side-chains in protein are of crucial importance in forming interfacial hydrogen bonds, which connect protein to chitin and contribute to the adhesion. From our full atomistic models, we can observe some molecular mechanisms about how protein interacts with chitin in different conditions, which may spotlight the engineering on biomaterials with similar interfaces. Key Reference: Jin K, Feng X, Xu Z (2013) Mechanical Properties of Chitin-Protein Interfaces: A Molecular Dynamics Study. BioNanoScience: 1—9