Mitchell-Koch Research Group

Our research uses theory and computational methods to study

  • solvation and solvent effects in many systems, including biomolecules and micelles

  • substrate and solvent interactions and dynamics during enzyme catalysis

  • properties of fluorinated amino acids and fluoro-labeled biomolecules

  • substrate interactions with micelles

For more information about each project, please see Group Members and Research.

Group Publications:

"Entropy connects water structure and dynamics in protein hydration layer" by Jayangika N. Dahanayake and Katie R. Mitchell-Koch. Physical Chemistry Chemical Physics, 2018, DOI: 10.1039/C8CP01674G

"High Precision Megahertz-to-Terahertz Spectroscopy of Protein Collective Motions and Hydration Dynamics" by Ali Charkhesht, Chola Regma, Katie R. Mitchell-Koch, Shengfeng Cheng, Nguyen Q. Vinh, Journal of Physical Chemistry B, 2018, DOI: 10.1021/acs.jpcb.8b02872

"Progress in Our Understanding of 19F Chemical Shifts" by Jayangika N. Dahanayake, Chandana Kasireddy, Joseph P. Karnes, Rajni Verma, Ryan M. Steinert, Derek Hildebrandt, Olivia A. Hull, Jonathan M. Ellis, and Katie R. Mitchell-Koch. Annual Reports on NMR Spectroscopy, Vol. 93 , edited by Graham A. Webb, 2018, 282-374.

"Evaluating Electronic Structure Methods for Accurate Calculation of 19F Chemical Shifts in Fluorinated Amino Acids" by Jayangika N. Dahanayake, Chandana Kasireddy, Jonathan M. Ellis, Derek Hildebrandt, Olivia A. Hull, Joseph P. Karnes, Dylan Morlan, Katie R. Mitchell-Koch, Journal of Computational Chemistry, 2017, 10.1002/jcc.24919

"In Silico Studies of Small Molecule Interactions with Enzymes Reveal Aspects of Catalytic Function" by Rajni Verma and Katie R. Mitchell-Koch, Catalysts, 2017, 7, 212, doi:10.3390/catal7070212

"The Biophysical Probes 2-fluorohistidine and 4-fluorohistidine: Spectroscopic Signatures and Molecular Properties" by Chandana Kasireddy, Jonathan M. Ellis, James G. Bann, Katie R. Mitchell-Koch, Scientific Reports, 2017, 7, 42651. http://rdcu.be/pgX1

"Tautomeric Stabillities of 4-fluorohistidine Shed New Light on Mechanistic Experiments with Labeled Ribonuclease A" by Chandana Kasireddy, Jonathan M. Ellis, James G. Bann, Katie R. Mitchell-Koch, Chemical Physics Letters, 2016 http://dx.doi.org/10.1016/j.cplett.2016.10.072

"New Insights into the Dynamics of Micelles and their Hydration Waters by Gigahertz-to-Terahertz Spectroscopy" by Deepu K. George, Ali Charkhesht, Olivia A. Hull, Archana Mishra, Daniel G. S. Capelluto, Katie R. Mitchell-Koch, and Nguyen Q. Vinh, Journal of Physical Chemistry B, 2016, 120, 10757-10767. doi: 10.1021/acs.jpcb.6b06423

"To Keep or Not to Keep? The Question of Crystallographic Waters for Enzyme Simulations in Organic Solvent" by Jayangika Dahanayake, Devaki N. Gautam, Rajni Verma, and Katie R. Mitchell-Koch, Molecular Simulation, 2016, 42?, 1001-1013. http://dx.doi.org/10.1080/08927022.2016.1139108

"Demystifying fluorine chemical shifts: Electronic structure calculations explain seemingly anomalous fluorohistidine 19F-NMR spectra" by Chandana Kasireddy, James G. Bann, Katie R. Mitchell-Koch, Physical Chemistry Chemical Physics, 2015, 17, 30606-30612. doi:10.1039/C5CP05502D

"Molecular modeling of cetylpyridinium bromide, a cationic surfactant, in solutions and micelle" by Rajni Verma, Archana Mishra, Katie R. Mitchell-Koch, Journal of Chemical Theory and Computation, 2015, 11, 5415-5425. doi: 10.1021/acs.jctc.5b00475