Molecular dynamic simulations of a new family of synthetic biodegradable amino acid-based poly(ester amide) biomaterials: Glass transition temperature and adhesion behavior

Abstract

In this study, a member of a newly developed biodegradable amino acid-based poly(ester amide)s family (i.e.,phenylalanine-based PEA, or 8-Phe-4) was chosen as a model biomaterial for such an MD simulation study, and its glass transition temperature (Tg) and adhesion behavior on the magnesium (Mg) metal surface were examined and compared with the reported experimental data for assessing the accuracy and validity of this new tool in biomaterial research. For comparison, the adhesive behavior of a commercially available absorbable aliphatic polyester biomaterial, poly(lactide-co-glycolide) (PLGA) on the same Mg metal surface was studied. The MD simulation results indicate that the calculated Tg of 8-Phe-4 is 325–326 K, which agrees well with the experimental value 320 K within the normal ±5% experimental error. The simulated adhesion data show that both 8-Phe-4 and PLGA can be coated on the Mg surface very well and the work of adhesion calculations show that, in 180–450 K temperature range,8-Phe-4 on Mg (0001) surface has a much stronger adhesion than PLGA on Mg surface. The results suggest that MD simulation is a powerful tool to aid or even guide biomaterial scientists and engineers in their search for better and efficient experimental designs for the desirable and efficient outcomes.