Structure-Making and Breaking: Structure and Dynamics of Urea and TMAO in Water

I spent my 2022 summer at the University of Kansas REU (Research Experience of Undergraduates) program in Lawrence. I had applied to a few different REU's (Madison made me, and I'm glad she did) and was accepted to both KU and Kansas State. I opted for KU and did some incredible research. I was very lucky to be placed with the Thompson group, an incredibly smart, inclusive, and caring group, with Ashley Borkowski as my mentor.

When I arrived at KU, I had never touched computational chemistry, and had only done a semester of thermodynamics. A lot of Ashley's research at the time was focused on water movement in Molecular Dynamics Simulations (MDS) while my background was more biochemistry focused. Her and Dr. Thompson were able to find a great bridge between our interests and we started working on how osmolytes effect water dynamics. Out of the ten week program, the first two weeks was just reading and research. Learning everything I could about these dynamical systems and papers with many differing theories as to why these phenomena take place. It was a lot. Over the next eight weeks though I was able to simulate interactions between the osmolytes and water and gather structural, thermodynamic, and dynamical data into a concise and (relatively) finished project that I presented on at the 2023 national ACS meeting as well as helped with data curation for a paper published (Borkowski, A.K., Campbell, N.I. and Thompson, W.H. (2023) ‘Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water’, The Journal of Chemical Physics, 158(6). doi:10.1063/5.0135627. ). Below, you can find the paper I wrote for my BCMB Senior Capstone paper that contains all the information about my research there.

Stuff to add later!