Katie Mitchell-Koch


Title: Assistant Professor of Chemistry

Education: Ph.D., University of Kansas

Research Area: Physical and Theoretical Chemistry

Phone: 316-978-7371

Fax: 316-978-3431

E-mail: katie.mitchell-koch@wichita.edu

Mitchell-Koch Group Home Page

Principal Research Interests

Solvent dynamics at the protein interface
We use computational methods to answer questions such as:

  • How do the protein surface and environment in the active site influence solvent dynamics?
  • What are the hydrogen bond lifetimes of solvents and substrates interacting with enzymes?
  • What is the relationship between solvent dynamics and protein dynamics?

Understanding 19F NMR chemical shifts

  • What features of a protein environment give rise to differences in fluorine shielding in fluorinated amino acids?
  • How can we understand "reverse chemical shift behavior" in fluorinated compounds?
  • What are the best computational methods for calculating fluorine chemical shifts?

Representative Publications

  1. "Evaluating electronic structure methods for accurate calculation of 19F chemical shifts in fluorinated amino acids" Journal of Computational Chemistry, 2017, DOI: 10.1002/jcc.24919, Jayangika N. Dahanayake, Chandana Kasireddy, Jonathan M. Ellis, Derek Hildebrandt, Olivia A. Hull, Joseph P. Karnes, Dylan Morlan and Katie R. Mitchell-Koch.
  2. "To Keep or Not to Keep? The Question of Crystallographic Waters for Enzyme Simulations in Organic Solvent" Molecular Simulation, 2016, 42, 1001-1003, http://dx.doi.org/10.1080/08927022.2016.1139108, Jayangika N. Dahanayake, Devaki N. Gautam, Rajni Verma, and Katie R. Mitchell-Koch
  3. "New insights into the Dynamics of Zwitterionic Micelles and their Hydration Waters by Gigahertz-to-Terahertz Dielectric Spectroscopy" Journal of Physical Chemistry B, 2016, 120, 10757-10767, DOI: 10.1021/acs.jpcb.6b06423, Deepu K. George, Ali Charkhesht, Olivia A. Hull, Archana Mishra, Daniel G. S. Capelluto, Katie R. Mitchell-Koch, and Nguyen Q. Vinh
  4. "Demystifying Fluorine Chemical Shifts: Electronic Structure Calculations Address Origins of Seemingly Anomalous 19F NMR spectra of fluorohistidine isomers and analogues" Physical Chemistry Chemical Physics 2015, 17, 30606-30612, DOI: 10.1039/C5CP05502D, Chandana Kasireddy, James G. Bann, and Katie R. Mitchell-Koch