BYU

Abstract by Caleb Barksdale

Personal Infomation


Presenter's Name

Caleb Barksdale

Degree Level

Undergraduate

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

David Michaelis

Title

A New Sampling Method

Abstract

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.