We present the results of direct dynamics simulations of surface-induced dissociation for protonated versions of A_nK, KA_n (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 A_nK/AcA₇K and KA_n/AcKA₇ series of peptides, with the former being more reactive, and the latter more selective. Backbone rearrangements and sidechain fragmentation are also seen.

我们介绍了表面诱导解离的质子化形式的A _n K，KA _n（n = 1、3和5），AcA ₇ K和AcKA ₇与氟化自组装单分子层的碰撞的直接动力学模拟结果表面。我们专注于阐明与碰撞事件同时发生的快速碎片事件。这样的事件产生大量的产物，因此，通过化学直觉不容易理解。我们的模拟显示了A _n K / AcA ₇ K和KA _n / AcKA ₇之间的明显差异系列肽，前者更具反应性，而后者更具选择性。还可以看到骨干重排和侧链断裂。