The exploration of potential applications of arylamide foldamers has been the focus of our research in the past few years. This follows our previous work on force field reparametrization and protocol development that allows accurate prediction of structures and solution dynamics of arylamide foldamers by molecular dynamics (MD) simulations. Here we report recent discoveries in two emerging areas, synthetic water channels and protein binding oligomers: (1) Helical aromatic foldamers are modular, tunable and can be adjusted to desirable length and pore size by using aromatic units with proper backbone curvature angle. The inner surface of the channels can be readily modified to introduce functions, showing potential as new generation of synthetic water channels. We carried out MD simulations on a series of computationally designed arylamide foldamers using MD predicted sequence-structure relationships. Analysis reveals interesting structure-function relationships for water transport in the presence of ions. We have also obtained a series of sequences that form potential water transport channels with high permeability and selectivity against monovalent ions such as Na+and Cl-. (2) An iterative strategy has been carried out by three research groups collaboratively to design and optimize a protein binding foldamer. This includes cycles of basic sequence design and synthesis experimentally, side chain functional group screening and optimization by bioinformatics approaches, MD simulations of dynamics behavior and then experimental synthesis and characterization of the best binder. We will report the recent progress on this collaborative study.

Computer led design of functional arylamide foldamers: Selective water transport channels and protein binding foldamers

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

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