Doctoral Finishing Fellowship – Fall 2022 Recipient – Shobhit Chaturvedi

I started my doctoral research in Spring 2018 with Dr. Christo Z. Christov in the Department of Chemistry at Michigan Technological University. Before that, I completed my B. Tech. in Chemical Engineering from Rashtrasant Tukadoji Maharaj Nagpur University was working as Project Research Assistant at the Indian Institute of Technology Bombay. My research focuses on utilizing computational techniques like Molecular Dynamics (MD), Quantum Mechanics (QM), and Quantum Mechanics/ Molecular Mechanics (QM/MM) to explore structure-function relationships in enzyme catalysis. 

During my time as a PhD candidate at Michigan Tech, I have researched an NSF funded project about ethylene forming enzyme. In this project, my research involved developing an enzyme model to establish the chemical mechanism of ethylene formation and L-Arg hydroxylation. I further explored if external electric fields can switch between the two reactivities of ethylene forming enzyme, with an aim to optimize ethylene generation. I have also worked on an NIH funded project about histone demethylases, activities of which have been linked to various forms of cancers. I used molecular dynamics simulations and combined QM/MM approach to establish the enzyme catalytic mechanism and structure-function relationship. Moreover, I have developed a computational framework for identifying second coordination sphere and long-range residues relevant for catalysis through analysis of protein correlated motions. 

I am grateful to the Graduate Dean Awards Advisory Panel and the Dean for awarding me the Doctoral Finishing Fellowship. I would also like to offer my special thanks to my advisor Dr. Christo Z. Christov, for his support throughout my PhD program.