(545j) Developing a Bottom-up Coarse-Grained Model for Sequence-Specific Polypeptoids
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Multiscale Methodologies
Sunday, November 5, 2023 - 5:45pm to 6:00pm
Here, we develop a bottom-up coarse-grained peptoid model using the relative entropy approach to create a library of peptoid monomers suitable for studying CG models of a wide range of sequences in both long chain and self-assembly simulations. We validate our CG models with experimental end-to-end distance measurements measured from double electron-electron resonance (DEER) spectroscopy. We also leverage inverse design methods to suggest sequences with unique folding and self-assembly properties into various structures as a way to investigate fundamental limits of sequence design. These new computational methods provide molecular insight into the driving forces for polymer conformation and are exciting as new in silico screening tools to guide the development of sequence-specific polymeric materials with tunable properties.