Abstract by Samuel Himes

Personal Infomation

Presenter's Name

Samuel Himes

Degree Level


Abstract Infomation


Chemistry and Biochemistry

Faculty Advisor

David Michaelis


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.