Molecular Mechanics of Chitin-Protein Interface

TL;DR

This study uses molecular dynamics simulations to explore how water, pH, and amino acid side-chains influence the mechanical properties and interactions at the chitin-protein interface, informing biomaterial engineering.

Contribution

It introduces an atomistic model to analyze environmental effects on chitin-protein interactions, revealing molecular mechanisms and potential strategies for biomaterial design.

Findings

Water weakens the chitin-protein interface.

Acidity enhances protein adhesion to chitin.

Certain amino acids form hydrophobic connections, mitigating water effects.

Abstract

Chitin and protein are two main building blocks for many natural biomaterials. The interaction between chitin and protein critically determines the properties of the composite biological materials. As living organisms usually encounter complex ambient conditions like water, pH and ions are critical factors towards the structural integrity of biomaterials. 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 a weakening effect of water towards the chitin-protein interface, as well as acidity, i.e. the protonated protein 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 importance in forming interfacial hydrogen bonds. 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.