Browsing CHEM Faculty Scholarship by Author "Ellis, Jonathan M."
Now showing items 1-5 of 5
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The biophysical probes 2-fluorohistidine and 4-fluorohistidine: spectroscopic signatures and molecular properties
Kasireddy, Chandana; Ellis, Jonathan M.; Bann, James G.; Mitchell-Koch, Katie R. (Nature Publishing Group, 2017-02-15)Fluorinated amino acids serve as valuable biological probes, by reporting on local protein structure and dynamics through F-19 NMR chemical shifts. 2-fluorohistidine and 4-fluorohistidine, studied here with DFT methods, ... -
Dynamic Preference for NADP/H Cofactor Binding/Release in E. coli YqhD Oxidoreductase
Verma, Rajni; Ellis, Jonathan M.; Mitchell-Koch, Katie R. (MDPI, 2021-01)YqhD, an E. coli alcohol/aldehyde oxidoreductase, is an enzyme able to produce valuable bio-renewable fuels and fine chemicals from a broad range of starting materials. Herein, we report the first computational solution-phase ... -
Evaluating electronic structure methods for accurate calculation of F-19 chemical shifts in fluorinated amino acids
Dahanayake, Jayangika Niroshani; Kasireddy, Chandana; Ellis, Jonathan M.; Hildebrandt, Derek; Hull, Olivia A.; Karnes, Joseph P.; Morlan, Dylan; Mitchell-Koch, Katie R. (Wiley, 2017-11-15)The ability of electronic structure methods (11 density functionals, HF, and MP2 calculations; two basis sets and two solvation models) to accurately calculate the F-19 chemical shifts of 31 structures of fluorinated amino ... -
Progress in Our Understanding of 19F Chemical Shifts
Dahanayake, Jayangika Niroshani; Kasireddy, Chandana; Karnes, Joseph P.; Verma, Rajni; Steinert, Ryan M.; Hildebrandt, Derek; Hull, Olivia A.; Ellis, Jonathan M.; Mitchell-Koch, Katie R. (Elsevier, 2018)Fluorine NMR spectroscopy has diverse applications, including characterization of chemical reaction mechanisms, protein structure-function studies, and solid-state NMR characterization of crystalline, amorphous, and soft ... -
Tautomeric stabilities of 4-fluorohistidine shed new light on mechanistic experiments with labeled ribonuclease A
Kasireddy, Chandana; Ellis, Jonathan M.; Bann, James G.; Mitchell-Koch, Katie R. (Elsevier B.V., 2016-12-01)Ribonuclease A is the oldest model for studying enzymatic mechanisms, yet questions remain about proton transfer within the active site. Seminal work by Jackson et al. (1994) labeled Ribonuclease A with 4-fluorohistidine, ...