Molecular modeling of mechanical stresses on proteins in glassy matrices: Formalism

Harold W. Hatch, Pablo G. Debenedetti

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


We present an expression for the calculation of microscopic stresses in molecular simulation, which is compatible with the use of electrostatic lattice sums such as the Ewald sum, with the presence of many-body interactions, and which allows local stresses to be calculated on surfaces of arbitrarily complex shape. The ultimate goal of this work is to investigate microscopic stresses on proteins in glassy matrices, which are used in the pharmaceutical industry for the long-term storage and stabilization of labile biomolecules. We demonstrate the formalisms usefulness through selected results on ubiquitin and an α-keratin fragment, in liquid and glassy states. We find that atomic-level normal stresses on hydrophilic side-chains exhibit a similar fingerprint in both proteins, and protein-level normal stresses increase upon vitrification. Both proteins experience compressive stresses of the order of 10 2 bar in the glassy state.

Original languageEnglish (US)
Article number035103
JournalJournal of Chemical Physics
Issue number3
StatePublished - Jul 21 2012

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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