Abstract by Caleb Barksdale

Personal Infomation

Presenter's Name

Caleb Barksdale

Degree Level


Abstract Infomation


Chemistry and Biochemistry

Faculty Advisor

David Michaelis


A New Sampling Method


Recently, the field of computational chemistry has seen incredible growth.  There are several sampling methods that are used to calculate reaction coordinates.  However, most of them require a lot of computational resources, often times a prohibitively high cost.  In addition, current methods often cannot solve the calculations for larger structures, even with a supercomputer.  In the Michaelis lab, we are developing a new sampling method that can be used on larger systems using molecular dynamics, called collision sampling.  In the past year, I have been benchmarking several different types of data against the data generated by our collision sampling method.  I have written scripts to compare data generated by our method with NMR data.  In addition, I have used several published sampling methods to benchmark our collision sampling method.