Computer Simulation of Chemical Dynamics

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William Hase of Texas Tech University is supported by the Theory, Models and Computational Methods Program to enhance algorithms and software for studying chemical dynamics phenomena at short times. Research goals comprise the development of accurate numerical implementations to compare results with experimental measurements, to determine fundamental information about intramolecular dynamics, energy transfer, and chemical dynamics. Four specific applications will be studied: i) soft-landing and reactive-landing of peptide ions on hydrocarbon surfaces for specific surface modifications; e.g. biological modifications to prepare protein microarrays, ii) surface-induced dissociation (SID) of protein multimers, iii) intrinsic non-RRKM unimolecular dynamics of low barrier isomerization reactions, and iv) post-transition state dynamics of organic reactions in condensed phases.Chemical dynamics simulation studies will be compared with experimental results and are expected to provide new chemical knowledge. The computer programs and simulation models to be developed during the course of this project will be distributed to the scientific community, and will serve to enhance the theoretical/computational chemistry infrastructure.