Abstract
We present the results of direct dynamics simulations of surface-induced dissociation for protonated versions of AnK, KAn (n = 1, 3, and 5), AcA7K, and AcKA7 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 AnK/AcA7K and KAn/AcKA7 series of peptides, with the former being more reactive, and the latter more selective. Backbone rearrangements and sidechain fragmentation are also seen.
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