Quantitative Interpretation of Protein Diffusion Coefficients in Mixed Protiated-Deuteriated Aqueous Solvents

Bridget Tang, Katie Chong, Walter Massefski, Robert Evans*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Diffusion-ordered nuclear magnetic resonance (NMR) spectroscopy is widely used for the analysis of mixtures, dispersing the signals of different species in a two-dimensional spectrum according to their diffusion coefficients. However, interpretation of these diffusion coefficients is typically purely qualitative, for example, to deduce which species are bigger or smaller. In studies of proteins in solution, important questions concern the molecular weight of the proteins, the presence or absence of aggregation, and the degree of folding. The Stokes–Einstein Gierer–Wirtz estimation (SEGWE) method has been previously developed to simplify the complex relationship between diffusion coefficient and molecular mass, allowing the prediction of a species’ diffusion coefficient in a pure solvent based on its molecular weight. Here, we show that SEGWE can be extended to successfully predict both peptide and protein diffusion coefficients in mixed protiated–deuteriated water samples and, hence, distinguish effectively between globular and disordered proteins.
Original languageEnglish
Pages (from-to)5887-5895
JournalJournal of Physical Chemistry: Part B
Issue number31
Early online date2 Aug 2022
Publication statusPublished - 11 Aug 2022

Bibliographical note

© 2022 The Authors. CC BY 4.0


  • Diffusion
  • Magnetic Resonance Spectroscopy/methods
  • Proteins
  • Solvents/chemistry
  • Water/chemistry


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