Life Sciences Commons^™

Computational Predictions Of Β-Hairpins Containing Bulky Dehydroamino Acids, David W. Kastner, Ankur Jalan, Steven L. Castle

Library/Life Sciences Undergraduate Poster Competition 2017

Bulky α,β-dehydroamino acids (ΔAAs) can improve the proteolytic stability of peptides that contain them, presumably by altering the shape of the backbone of the peptide and by stabilizing folded states through their rigidifying effect. The stabilizing effects of ΔAAs that contain at least one hydrogen atom at the β-carbon are well-known, but the role of bulky ΔAAs that contain fully substituted β-carbons in the stability of larger peptides is less explored. To better explore the conformational contribution of α,β-dehydroamino acids in β-hairpins we performed NMR-based structural calculations to confirm our experimental observations. We used the simulated annealing program CYANA to …