Computer simulation of water sorption on flexible protein crystals

Jeremy C. Palmer, Pablo G. Debenedetti

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


The first simulation study of water sorption on a flexible protein crystal is presented, along with a new computational approach for calculating sorption isotherms on compliant materials. The flexible ubiquitin crystal examined in the study exhibits appreciable sorption-induced swelling during fluid uptake, similar to that reported in experiments on protein powders. A completely rigid ubiquitin crystal is also examined to investigate the impact that this swelling behavior has on water sorption. The water isotherms for the flexible crystal exhibit Type II-like behavior with sorption hysteresis, which is consistent with experimental measurements on protein powders. Both of these behaviors, however, are absent in the rigid crystal, indicating that modeling flexibility is crucial for predicting water sorption behavior in protein systems. Changes in the enthalpy of adsorption, specific volume, and internal protein fluctuations that occur during sorption in the flexible crystal are also shown to compare favorably with experiment.

Original languageEnglish (US)
Pages (from-to)2713-2718
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number18
StatePublished - Sep 20 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


  • Physical Processes in Nanomaterials and Nanostructures


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