With the growing number of new structures and potential applications of arylamide foldamers, computational approaches that can efficiently lead the design of function have become increasingly beneficial. Drawing on our effort on the force field reparametrization and protocol development that allows accurate prediction of structures and solution dynamics of arylamide foldamers by molecular dynamics (MD) simulations, we tackled design of foldamer structures for various functions. Here we discuss key factors for successful design on the following projects: (1) Carbohydrates hold a great promise for health-related diagnostic, detection, therapeutic and research applications. Arylamide foldamer based receptors have been recently shown to have unprecedented selectivity towards sugars, and thus became the focus of our computational study. We will report our progress and discuss the challenges on computational design of foldamer capsules for monosaccharides and linear sugar alcohols. (2) We will also report recent progress on the structure prediction of cyclic arylamide foldamer ranging from octamer to hexadecamer, built on our recent success on the structure prediction and revelation of conformational interconversion mechanism from cyclicpentamer to cyclicheptamer.

Computational predictions on structures and functions of arylamide foldamer: Molecular recognition of carbohydrates and cyclicfoldamer design

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.