R. Ulijn

Molecular Conformation as a Determinant of Self-Assembly in Sequence-Isomeric Tripeptides

In this work, we evaluate whether computed conformational ensembles of seven tripeptides─the six C-terminal amidated D/Y/F sequence isomers and the closely related sequence FFD─are informative of their self-assembly propensity. Using all-atom molecular dynamics (AA-MD) simulations and intramolecular side-chain dihedr...