(525i) Hierarchical Self-Assembly of Thermo-Responsive Nanomaterials from Lipidated Disordered Proteins

We investigate hybrid functional biomaterials by combining biocompatible building blocks—lipids and peptides—with distinct physicochemical and functional properties. The work involved combining complementary expertise in biosynthesis as well as computational and experimental characterization of lipidated proteins to elucidate the design principles for lipid-modified intrinsically disordered protein polymers. The simulations were performed using atomistic and coarse grained molecular dynamics to determine the design rules for programming the thermo-response and hierarchical assembly of lipidated-peptides at physiologically relevant temperatures. The development of coarse-grained force fields required integrated and iterative feedback from in silico and experimental characterization techniques with data analytics. Our results show development on new hybrid materials that are promising candidates for applications ranging from healthcare to nano- and biotechnology.