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.
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA.
George L
GL
Barnes
William L
WL
Hase
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