Blue Waters Research 2016-17.

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Presentation transcript:

Blue Waters Research 2016-17

The project so far The initial interest our our research involves proton transfer on water bridge systems in biological systems

The project so far The system we chose to investigate was a single water molecule in between two imidazole By optimizing a reactant and transition state for this system, a potential energy surface (PES) can be generated.

The project so far The first PES All atoms, besides the two donated protons, where frozen during calculation. A grid of 40x40 potential energy points were generated from1600 single point calculations. The calculations were performed using DFT B3LYP/6-311+G** level of theory .

Where to go How do quantum effects of proton transfer affect rates of reaction? After fitting a function to the minimum energy path on the PES, We can test if particles make it over. Test about notes

Where does blue waters come in?