NMR and quantum chemistry of proteins and model systems

Christina M. Szabo, Lori K. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, Eric Oldfield

Research output: Contribution to journalArticlepeer-review


We report the results of experimental and theoretical studies of 13C and 15N shifts in proteins and model systems, together with 57Fe shifts and Mössbauer quadrupole splittings (electric field gradients) in metalloporphyrins and metalloproteins. The ability to relate these spectroscopic observables to structure by using quantum chemical methods opens up new opportunities for predicting and refining protein structure.

Original languageEnglish (US)
Pages (from-to)40-62
Number of pages23
JournalACS Symposium Series
StatePublished - 1999

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering


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