|Understanding the biomolecule-polymer interface is critical for the development of next-generation biomaterials, protein technologies and drug delivery. Understanding the interactions of the polymer with residues on the protein surface as a function of time will pave the road to the development of new materials. Molecular simulations are a powerful tool to complement and enhanced experimental findings, helping to reveal the fundamental interactions that drive these materials.
Many atomistic and coarse-grained models have been independently developed for polymers and proteins. However, only a handful of models have been used at the protein-polymer interface level over different time and length scales to determine the effect of their interactions. In this talk, we will discuss the current state-of-the art of these models, both at the atomistic and meso-scale level, from PEGylated systems to the novel polymer-protein system made by ATRP.