NH4(+) + CH4 gas phase collisions as a possible analogue to protonated peptide/surface induced dissociation.
Results are reported for a direct dynamics simulation of NH(4)(+) + CH(4) gas phase collisions. We interpret the results with protonated peptide/hydrogenated alkanethiolate self-assembled monolayer (H-SAM) surface collisions in mind. Previous theoretical studies of such systems have made use of nonreactive surfaces, and therefore, our goal is to investigate the types and likelihood of peptide/H-SAM reactions. In that vein, the NH(4)(+) + CH(4) reaction represents a simple gas phase system which includes many of the important interactions present in protonated peptide/H-SAM surfaces. Thirty-seven open pathways are seen in the 5-35 eV collision energy range. An energy dependence on the likelihood of forming CN bonds is found. This type of bonding could deposit both the peptide and its molecular fragments on the H-SAM surface. For our gas phase collision system, around 50% of the trajectories result in the formation of CN bonds. For all collision energies in which reactive scattering occurs, CN bond formation is an important reaction pathway.
Barnes
George L
GL
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA.
Hase
William L
WL
D003198:Computer Simulation; D004735:Energy Transfer; D008567:Membranes, Artificial; D008697:Methane / Q000737:chemistry*; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry*; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics
D008567:Membranes, Artificial; D010455:Peptides; D000644:Quaternary Ammonium Compounds; D008697:Methane