All Publications

  • Carbon-deuterium bonds as reporters of electric fields in solvent and protein environments. Biophysical journal Fried, S. D., Kirsh, J. M., Zheng, C., Mao, Y., Markland, T. E., Boxer, S. G. 2023; 122 (3S1): 481a

    View details for DOI 10.1016/j.bpj.2022.11.2574

    View details for PubMedID 36784478

  • Protein protic and aprotic interactions systematically mapped via IR spectroscopy and polarizable molecular dynamics. Biophysical journal Kirsh, J. M., Kozuch, J., Weaver, J. B., Boxer, S. G. 2023; 122 (3S1): 309a

    View details for DOI 10.1016/j.bpj.2022.11.1737

    View details for PubMedID 36783549

  • Nitrile Infrared Intensities Characterize Electric Fields and Hydrogen Bonding in Protic, Aprotic, and Protein Environments. Journal of the American Chemical Society Weaver, J. B., Kozuch, J., Kirsh, J. M., Boxer, S. G. 2022


    Nitriles are widely used vibrational probes; however, the interpretation of their IR frequencies is complicated by hydrogen bonding (H-bonding) in protic environments. We report a new vibrational Stark effect (VSE) that correlates the electric field projected on the -C=N bond to the transition dipole moment and, by extension, the nitrile peak area or integrated intensity. This linear VSE applies to both H-bonding and non-H-bonding interactions. It can therefore be generally applied to determine electric fields in all environments. Additionally, it allows for semiempirical extraction of the H-bonding contribution to the blueshift of the nitrile frequency. Nitriles were incorporated at H-bonding and non-H-bonding protein sites using amber suppression, and each nitrile variant was structurally characterized at high resolution. We exploited the combined information available from variations in frequency and integrated intensity and demonstrate that nitriles are a generally useful probe for electric fields.

    View details for DOI 10.1021/jacs.2c00675

    View details for PubMedID 35467853

  • Nitrile IR intensities directly measure electric fields in protic and non-protic environments Weaver, J. B., Kozuch, J. A., Kirsh, J. M., Boxer, S. G. CELL PRESS. 2022: 414A