A Computational Comparison of Soft Landing of α-Helical vs Globular Peptides.

The effect of secondary structure on the soft landing process is investigated through direct dynamics simulations of AcAK and AcKA colliding with a fluorinated, organic self-assembled monolayer (FSAM) surface. The α-helical (AcAK) and globular (AcKA) peptides each exhibited a similar probability of soft landing with normal incidence at all collision energies considered. Rapid conformational changes were quantified through the calculation of the time dependent, conformational entropy production that took place during the collision events, which is consistent with the prior structural measurements made by Laskin and co-workers on these systems.