Computer Simulation of Chemical Dynamics

Wayne State University, Detroit MI

Investigators

Abstract

William Hase of Wayne State University is supported by a grant from the Theoretical and Computational Chemistry Program to continue his calculations on the dynamics of chemical systems. Specific systems for investigation are: (1) reactions of oxygen atoms with alkyl thiolate self-assembled monolayers, (2) enzyme catalyzed hydroxylation of methane by methanemonooxygenase, (3) dynamics of gas-phase nucleophilic substitution reactions, (4) rare gas scattering by alkyl-thiolate self-assembled monolayers, (5) activation of peptide ions by collision and surface induced dissociation and (6) collision induced desorption of methane from platinum surfaces by argon rare gas atoms. Both classical and quantum mechanical approaches will be used as appropriate and incorporated into, or interfaced with, his VENUS computer program. Calculations of trajectories will be used to investigate the scattering and reactions of atoms with free molecules and self-assembled surfaces and desorption from those surfaces. The studies will be extended to include activation of peptides and reactions catalyzed by enzymes which have biological implications. The computer programs developed for these studies will be made available to the scientific community so that a wide range of systems can be studied.