First, we use molecular dynamics simulations to elucidate how the formation and growth of adenine, phenylalanine, and tyrosine fibrils can be inhibited by polyphenols epigallocatechin gallate, tannic acid, and aspirin. Here, we examined how these metabolites in solvated and crystalline phases interact with the inhibitors. Next, we examined how crystalline tyrosine, adenine, and tryptophan interact with lipid membranes. Finally, we studied tryptophan fibril dynamics in solvated phase in order to determine directional growth of pure and mixed enantiomer crystals. 

Molecular dynamics simulations of metabolite fibrils

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.