A novel approach for synthesis of zwitterionic polyurethane coatings through molecular dynamics simulation study

It has been shown that zwitterionic materials are excellent chemical moieties for reducing protein adsorption on polymeric coatings. The equal molar ratio of the cationic and anionic groups and their homogenous distribution in the polymeric chains are two critical factors for the protein repulsion ability of these coatings. Molecular dynamics (MD) simulation is a powerful tool for studying the structures of such thermoplastic systems. In this work, new zwitterionic thermoplastic polyurethane (ZPU) coatings have been synthesized in one and two-step processes via MD simulation. We aim to incorporate particular monomers into PU coatings that can be ionized in water. It is expected that coatings with zwitterionic moieties will have a reduced rate of protein absorption. Simulating the polymerization of coatings was done at the coarse-grained level using the MARTINI model. In order to select the appropriate synthesis method, the final structure of one-step and two-step processes was analyzed.