A top-down approach of multiscale simulation is developed to study peptide self-assembly on large time and length scales. This approach integrates coarse-grained (CG), mixed-resolution, and all-atom (AA) modeling in a single simulation, which models the initial encounter stage with the CG model, while the further assembly and reorganization stages are simulated with the mixed-resolution and AA models. Validated with a number of model peptides, this approach including an optimal simulation protocol and accurate model transformation is now applied to the design of complex, bio-inspired nanomaterials. One example is presented as the design of complex nanostructures formed from the self-assembly multiple distinct peptides. Large-scale modeling and screening of peptide combinations are carried out at high efficiency. These studies not only serve as proof of concept for multiresolution modeling studies but also presents promising applications in material design.

Top-down multiscale modeling to design nanomaterials from peptide self-assembly

2019 Fall National Meeting

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