Abstract by Alex Sheppert
Chemistry and Biochemistry
CYANA Verification of a Novel Computational Sampling Method
The use of computational methods to study chemical structures and chemical reactions has ballooned over the last decade as the result of the development of computational sampling methods. Sampling methods are used to discover and predict reaction coordinates, but currently use a lot of computational resources to calculate. Current methods require very complex calculations. Deriving the solutions to these calculations can prove impossible for larger structures, even for modern supercomputers. In this project, the Michaelis lab is creating a sampling method that requires less computational power than current sampling methods by using molecular dynamics. This semester I have been testing the accuracy of predicted structures in the lab. After creating several structures via peptide synthesis we used 2-D NMR to assign the atoms of the peptide to their NMR peaks, I used the program CYANA to calculate dihedral angles and determine the 3-D structure of the peptide itself.