Computed Comparison and Analyses of Simulated Wild and Mutant Type HepI

Faculty Sponsor: Professor Erika Taylor

June Butelman

June Butelman is a rising junior (’26) at Wesleyan, pursuing a major in the Chemistry department and the College of Science and Technology Studies. She is curious about In Silico, computational, and physical chemistry and the significance of chemical processes in life and society. She is currently a member of the Black Box Labs and is an Undergraduate Research Fellow in the Chemistry department’s Taylor lab, which she is working as part of the QAC Summer Research Apprenticeship, learning about bioinformatics. June is seeking the QAC’s Data Analysis minor and is interested in the interdisciplinary applications of data science to her fields of study.

Abstract:

This project is part of the Taylor Laboratory’s ongoing bioinformatic exploration of Heptosyltransferases, a group of several enzymes found in Gram-negative bacteria—widely spread bacteria that are challenging to track due to their structure and include those that cause infectious diseases such as Cholera, Salmonella, and Chlamydia. Professor Taylor researches Heptosyltransferases I, II, and III because of the vulnerability that disrupting or altering these enzymes may open up in said bacteria and for a greater understanding of the chemistry of enzymology. This project examines and compares the structure and activity of natural, or “Wild-type”, HepI and a simulated mutant form with a different geometry and sequence of residues. Mutant-Type HepI is more open to bonds in certain ranges and moves differently to the Wild-Type. The data used in this project will appear further in Taylor group publications as we investigate the medical significance of Heptosyltransferase enzymes.