Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(?-caprolactone)

Thermally induced shape memory poly(epsilon-caprolactone) (PCL)-based polymers are one of the most extensively researched families of biocompatible materials. They are degradable under physiological conditions and have high applicability in general biomedical engineering, with cross-linked PCL networks being particularly useful for tissue engineering. In this study, we used the optimized potentials for liquid simulations (OPLS) force field, which is well suited for describing intermolecular interactions in biomolecules, and the class II polymer consistent force field (PCFF) to investigate the properties of telechelic PCL with diacrylates as reactive functionalities on its end groups. PCFF has been specifically parameterized for simulating synthetic polymeric materials. We compare the findings of all-atom molecular dynamics simulations with known experimental data and theoretical assumptions to verify the applicability of both these force fields. We estimated the melt density, volume, transition temperatures, and mechanical characteristics of two-branched PCL diacrylates with a molecular weight of 2481 Da. Our findings point to the utility of the aforementioned force fields in predicting the properties of PCL-based polymers. It also opens avenues for developing PCL cross-linked polymer models and employing OPLS to investigate the interactions of synthetic polymers with biomolecules.

Automated summary

Thermally induced shape memory poly(epsilon-caprolactone) (PCL)-based polymers are extensively researched biocompatible materials with high applicability in biomedical engineering. This study used molecular dynamics simulations and experimental data to verify the accuracy of the OPLS and PCFF force fields in predicting the properties of PCL-based polymers. The findings support the development of PCL cross-linked polymer models and the investigation of synthetic polymers' interactions with biomolecules using OPLS.