Effect of Polymer Conjugation Site on Stability and Self-Assembly of Coiled Coils

摘要: Conjugation of proteins with polymers has emerged as a new design technique to produce hybrid block copolymers tailored hierarchical structures and desirable functionalities well greater stability. However, due the sequence chemistry dependence conjugation effects, it remains challenging understand overall effect location polymer on supramolecular organization. As step toward addressing this issue, here, we report coarse-grained molecular dynamics simulations organization coiled coil assemblies terminal side-chain conjugated alpha-helices. Our indicate that helicity thermal stability are preserved for both side end conjugation, but steric hindrance by chains influences aggregation patterns coils in different ways, depending location. The number assembled clusters decreases upon is more pronounced compared conjugation. results explain recent experimental findings peptide-polymer conjugates lay groundwork protein enhanced thermomechanical controlled behavior environmental conditions.