Molecular dynamics simulation study of the mechanical and protein adsorption properties of polyurethane systems

The aim of this study is to investigate the mechanical and thermal properties and protein interactions of polyurethane (PU) systems with hydrophilic-hydrophobic and hydrophilic pendant chains using molecular dynamics (MD) simulation methods. It examines how the different components of PU coatings affect their thermal and mechanical properties and explores their potential contributions to biotechnological applications. The study has revealed significant differences in the mechanical and thermal properties of hydrophilic and amphiphilic PU systems. Additionally, protein-polymer interaction energies were calculated to examine the interactions between PU coatings and adhesive proteins of marine organisms, and the sensitivity of PU coatings to such interactions was investigated. These findings contribute to the development of biotechnological and antifouling coating designs. Furthermore, the study demonstrates how well multiscale modeling techniques can predict macroscopic properties based on molecular-level behaviors. The results provide useful insights for the rational development of next-generation PU coatings with improved bio-resistance and durability for better performance in various environmental conditions.