(346t) Simulation-Guided Tuning of Sequenced Peptoids Towards Achieving Shape-Controlled Au Nanocrystal Growth
- Conference: AIChE Annual Meeting
- Year: 2020
- Proceeding: 2020 Virtual AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Wednesday, November 18, 2020 - 8:00am-9:00am
Peptoids are synthetic polymers that have similar backbone structure as peptides, with side chains connected to the backbone nitrogen atoms instead of the -carbons. Some peptoids have been shown to effectively assist shape-controlled metal nanocrystal formation. Because peptoid sides chains come in a variety of chemical structures and their sequence is tunable, they can serve as excellent templates to be engineered towards chemical additives for shape-controlled nanocrystal growth. We use molecular dynamics simulations and enhanced sampling methods to obtain adsorption free energies of several side chain analogs and understand their adsorption mechanisms. Based on theoretical findings from previous studies on how facet selectivity can influence nanocrystal growth, we program peptoid sequences to achieve a facet selectivity that may bring a desired outcome. We verify the energetic facet selectivity of peptoids by calculating their adsorption free energies using Parallel Bias metadynamics. These peptoids have effectively guided the experiments to realize desired nanostructures.