Abstract by Samuel Himes
Chemistry and Biochemistry
Generating Parameters for Biochemical Computational Studies
The use of computational techniques to study organic reactions has been a pivotal aspect of the development of new chemistry. Using computational studies has become significant in understanding how a reaction proceeds and its ability to predict outcomes. In the Michaelis lab, we are researching the interface between organic and biological systems by using a synthetic enzyme-like catalyst system. However, such systems are challenging to compute accurate representations because of the complexity and scale of such systems. We are developing a sampling method that will allow us to model our system and predict reaction outcomes more accurately than current computational methods. While this is an exciting new method for modeling a system, a method is only as good as its input. Parameters are an essential part of getting good data from computational studies. I am working on generating parameters that will accurately tell the system how the molecule will behave given certain conditions.