(156i) Rational Design of Peptide-Based Stimuli-Responsive Biomaterials Via Multiscale Modeling

Dynamic, self-assembling peptide-based nanomaterials that can change shape and structure in response to environmental stimuli hold promise to revolutionize medicine and biotechnology. However, the current discovery process is slow and often serendipitous due to the enormously large design space and lack of systematic knowledge as well as predictive models. To tackle the challenge and harness the full potential of â??smartâ? materials, we have built a platform of computer-aided design of nanomaterials by performing in silico discovery in collaboration with in vitro and in vivo experimentalists in facilitating rapid development of novel stimuli-responsive nanomaterials for biomedical applications. Towards this goal, we integrate multi-scale modeling techniques to design and discover novel peptide-polymer conjugates called peptide amphiphiles (PA, comprised of a bioactive peptide sequence and an alkyl tail) that can self-assemble into nanostructures upon a change in a physiological stimulus. We have developed a fundamental understanding of how environmental conditions impact the formation, functionality and performance of these biomaterials.