Microscopic Origin of Hysteresis in Water Sorption on Protein Matrices

Sang Beom Kim, Evan M. Sparano, Rakesh S. Singh, Pablo G. Debenedetti

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Despite the importance of water sorption isotherms for a fundamental understanding of protein-water interactions, the microscopic origin of hysteresis between the adsorption and desorption branches is not well understood. Using our recently developed simulation technique, we compute the water sorption isotherms of two proteins, lysozyme and Trp-cage, a miniprotein. We explicitly compare protein-water interactions in adsorption and desorption processes, by analyzing local hydration in terms of hydrogen bonding, water density, and solvent-accessible surface area. We find that significant differences in hydration behavior between adsorption and desorption manifest themselves at the individual amino acid level, in particular around polar or charged residues. We confirm this observation by demonstrating that Trp-cage’s hysteresis can be significantly reduced by mutating charged residues to alanine, a neutral and nonpolar amino acid.

Original languageEnglish (US)
Pages (from-to)1185-1190
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number6
StatePublished - Mar 16 2017

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


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