title: Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces.
abstract: There are two components to the review presented here regarding simulations of collisions of protonated peptide ions peptide-H(+) with organic surfaces. One is a detailed description of the classical trajectory chemical dynamics simulation methodology. Different simulation approaches are used, and identified as MM, QM + MM, and QM/MM dependent on the potential energy surface used to represent the peptide-H(+) + surface collision. The second are representative examples of the information that may be obtained from the simulations regarding energy transfer and peptide-H(+) surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H(+) + surface collisions. Good agreement with experiment is obtained for each of these four collision properties. The simulations provide atomistic interpretations of the peptide-H(+) + surface collision dynamics.
authors.affiliation: Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061, USA. bill.hase@ttu.edu.
authors.forename: Subha
authors.initials: S
authors.lastname: Pratihar
authors.forename: George L
authors.initials: GL
authors.lastname: Barnes
authors.forename: William L
authors.initials: WL
authors.lastname: Hase
mesh_terms: D004735:Energy Transfer; D007477:Ions / Q000737:chemistry; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D010455:Peptides / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D007477:Ions; D009930:Organic Chemicals; D010455:Peptides; D011522:Protons