AVS 63rd International Symposium & Exhibition
    Fundamental Discoveries in Heterogeneous Catalysis Focus Topic Thursday Sessions
       Session HC+SS-ThA

Paper HC+SS-ThA12
Simulations of Surface Induced Dissociation, Soft Landing, and Reactive Landing in Collisions of Protonated Peptide Ions with Organic Surfaces

Thursday, November 10, 2016, 6:00 pm, Room 103A

Session: Advances in Theoretical Models and Simulations of Heterogeneously-catalyzed Reactions
Presenter: William Hase, Texas Tech University
Authors: W.L. Hase, Texas Tech University
S. Pratihar, Texas Tech University
Correspondent: Click to Email
Chemical dynamics simulations have been performed to explore the atomistic dynamics of collisions of protonated peptide ions, peptide-H+, with organic surfaces. Overall, the results of the simulations are in quite good agreement with experiment. The simulations have investigated the energy transfer and fragmentation dynamics for peptide-H+ surface-induced dissociation (SID), peptide-H+ physisorption on the surface, soft landing (SL), and peptide-H+ reaction with the surface, reactive landing (RL). The primary structure of biological ions is determined by SID, as well as information regarding the ions' fragmentation pathways and energetics. SID occurs by two mechanisms. One is a traditional mechanism in which peptide-H+ is vibrationally excited by its collision with the surface and then dissociates in accord with the statistical, RRKM unimolecular rate theory after it rebounds off the surface. For the other mechanism, the ion shatters via a non-statistical mechanism as it collides with the surface. The simulations have also provided important dynamical insight regarding SL and RL of biological ions on surfaces. SL and RL have a broad range of important applications including preparation of protein and peptide microarrays. The simulations indicate that SL occurs via multiple mechanisms consisting of peptide-H+ physisorption on and penetration in the surface. An important RL mechanism is intact deposition of peptide-H+ on the surface.