Design of polymer conjugated 3-helix micelles as nanocarriers with tunable shapes

摘要: Amphiphilic peptide–polymer conjugates have the ability to form stable nanoscale micelles, which show great promise for drug delivery and other applications. A recent design has utilized end-conjugation of alkyl chains 3-helix coiled coils achieve amphiphilicity, combined with side-chain conjugation polyethylene glycol (PEG) tune micelle size through entropic confinement forces. Here we investigate this phenomenon in depth, using coarse-grained dissipative particle dynamics (DPD) simulations an explicit solvent theory. We analyze conformations PEG conjugated three different positions on bundle peptides ascertain degree upon assembly, as well ordering subunits making up micelle. discover that stability is dictated by a competition between entropy chain assembled state, intermolecular cross-interactions among promote cohesion neighboring conjugates. Our analyses build role molecular weight site lead computational phase diagrams can be used micelles. This work opens pathways multifunctional micelles tunable size, shape stability.