Affiliation(s):

• Assistant Professor, Department of Chemistry, Wayne State University

I apply and develop computational chemistry methods to the study of photoactive biochemical molecules and systems. I have a particular interest in the mechanisms of nonradiative decay and fluorescence for molecules and proteins, and how those mechanisms relate to the structure of molecules and their interaction with their environment. This work involves combining computer science, quantum mechanics, classical physics, biochemistry, and physical chemistry.

From a young age I liked computers very much, and also developed a fondness for chemistry because it connected invisible atoms to visible reactions. I was encouraged to do research in computational chemistry by my undergraduate advisers, and worked with Prof. Daniel Lawson to simulate carbon nanotubes.  Prior to this, I had no idea that computers could simulate chemistry, or indeed what you could do with it! A brief stint as an analytical chemist in industry, where I automated much of my workflow by writing various programs, encouraged my interest in computational chemistry and graduate school.

For my PhD, I worked with Prof. G. Andres Cisneros on exploring the connections between structure and function for DNA repair enzymes by applying classical molecular dynamics and combined quantum mechanical methods. This work included collaborations with a number of experimental collaborators, and taught me about relationships between enzyme structure, function, and real-world observables. I liked studying the movements and behaviors of biochemical systems, and wanted to explore quantum mechanics in biochemistry in a new direction.

This led me to my postdoctoral research with Prof. Todd Martinez, where I have applied my expertise to the study of excited state dynamics of photoactive biomolecules and enzymes. Light provides a way of controlling chemical reactions very finely, and also is something we can directly simulate, which I find very appealing. Going forward, I am especially interested in developing a research program that builds on my expertise in simulating complex biochemical systems and strengthening the connections between theory and experiment to explore, and potentially control, the relationship between enzyme structure and function.

There have been a number of fascinating publications recently in the direction of discovering and creating new types of biomolecules—glycosylated RNA, for example, I find very interesting. I would like to contribute to these efforts by figuring out specific aspects of these molecules we can control with rational design from simulations, and perhaps come up with new ideas for tunable, light-controlled molecules.

Computational chemistry is starting to access bigger systems at higher levels of accuracy every day, as computers and algorithms get stronger—for example, we can simulate entire viruses now on the atomic level, and entire proteins down to their electrons. It’s an exciting time to be a theoretical chemist!

It’s kind of STEM-adjacent, but one of my favorite books is Dirk Gently’s Holistic Detective Agency, by Douglas Adams. Reading it gives you the sensation of how quantum mechanics feels, if not the true math behind it.

My current favorite textbook is Computer Simulation of Liquids by Allen and Tildesley. It lays out a lot of theoretical knowledge very practically for molecular dynamics simulations of large systems, and connects it to both the application and the code-writing you need to make it work on the computer.

My greatest role model (and engineer!) has been my dad. He was always getting my sister and I fun science experiments to do together as kids, and encouraged us to question our assumptions and think about life carefully. He’s been my greatest supporter, up to and including letting me tell him about quantum harmonic oscillators.

In my career I have had many role models, including my advisers, unofficial mentors, and coworkers, and among these I could not choose a favorite. They have all taught me so much in different ways!

For scientists I do not know personally, I would choose Prof. Rommie Amaro from UCSD as a pioneer in the world of the dynamics of biochemical systems.

I like knitting, spinning yarn and crafting—after all the research on the computer I like to work with my hands! I also like reading, video games, skiing and yoga.