Xiaoyi Zhang ’23

Dartmouth College, Chemistry Department, Hanover, NH

I worked for Professor Jacquelyne A. Read this summer on an organic computational chemistry project. Basically, our goal was to find a way to generate a qualitatively accurate energy landscape for organic catalysts or, in other words, to calculate the energy for organic chemicals in different geometry. Like us, molecules have their own most favorite position and gestures, and our target is to find where they are most comfortable. By learning the relative energy about different geometries, we would be able to find the optimal geometry and design/predict the best reagent and product for such catalysts. We also hoped to be able to design better catalysts for desired reactions once we created a workflow for this energy landscape generation.

Xiaoyi Zhang presenting.In all, the research aimed to build a workflow that would generate a qualitatively accurate interaction energy diagram for conformers under different situations much more efficiently than mainstream computational methods. We hoped to predict where the non-covalent interaction would occur for conformationally flexible organic catalysts and substrates and apply the method to the development of new glycosylation reactions. Without the assistance from any graduate student or any pre-set workflow, I mainly worked with Professor Read directly to write scripts and modify codes to build and semi-automate our workflow using xTB. We began work on a polypeptide catalyst using CREST (the driver package of xTB) to reproduce Miller and Jorgensen’s MD result in 2018 where we hoped to find the lowest-energy geometries of such a catalyst under different environments. With the related research projects experience, I’ve developed a strong ability in using xTB, Gaussian, as well as python scripts and bash scripts, which would be of great help to my in-depth research in computational chemistry.

During the research, I was able to teach a student of my own for the first time and to conduct an individual research project for the first time. Unlike the research at Williams, I was treated as a graduate student at Dartmouth and wasn’t supervised as much as I expected. However, I really enjoy the process of research, and I love the journey of problem discovery and solvation. I am somewhat confident that I am able, and willing, to work as a graduate student, and I decided to apply for graduate school after graduation. The research experience also affected my course selection, as I am certain that I will take the new Chem 340 Supramolecular Organic Chemistry for my future research. I also had the chance to talk to some of the alumni about applying to graduate school in Canada, and I really appreciate their help.

To conclude, I want to give my special appreciation to the Alumni Sponsored Internship Program, as it allowed me, an international student, to pursue an academic internship in the U.S. Finding an internship is hard, especially when you are an international student. Thanks to this program, I was able to apply to and get a great internship.