Year 1 (Academic Year 2020 – 2021)
i. Produce flexible 3D structure for computations
ii. Optimize flexibility of 3D structure
iii. Start preliminary simulations standardizing temperature
iv. Conclude preliminary simulations to standardize temperature
v. Start production simulations with flexible 3D structure and standardized temperature
vi. Continue production simulations
vii. Continue determination of statistical significance based on accumulated results
viii. Present preliminary results at Midwest regional meeting of the American Chemical Society
ix. Start pattern recognition of common products
x. Continue production simulations
xi. Continue determination of statistical significance based on accumulated results
xii. Present preliminary results (student and PI, separately) at National meeting of the American Chemical Society