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Fast Fragmentation During Surface-Induced Dissociation: An Examination of Peptide Size and Structure

preprint
revised on 11.06.2020 and posted on 12.06.2020 by George Barnes, Amanda Shlaferman, Monica Strain
We present the results of direct dynamics simulations of surface-induced dissociation for protonated versions of A$_\mathrm{n}$K, KA$_\mathrm{n}$ (n = 1, 3, and 5), AcA$_\mathrm{7}$K, and AcKA$_\mathrm{7}$ for collisions with a fluorinated self-assembled monolayer surface. We focus on elucidating fast fragmentation events, which takes place in coincidence with the collision event. Such events generate a large number of products, and hence, are not easily understood through chemical intuition. Our simulations show distinct differences between the A$_{\mathrm{n}}$K/AcA$_\mathrm{7}$K and KA$_{\mathrm{n}}$/AcKA$_7$ series of peptides, with the former being more reactive, and the latter more selective. Backbone rearrangements and sidechain fragmentation are also seen.

Funding

NSF 1763652

History

Email Address of Submitting Author

gbarnes@siena.edu

Institution

Siena College

Country

USA

ORCID For Submitting Author

0000-0001-9211-2736

Declaration of Conflict of Interest

None

Exports