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Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration.

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Strong electric fields used for orienting proteins for X-ray analysis pose minimal structural damage after rehydration. Simulated rehydration suggests gas-phase protein structures remain relevant for solution and in vivo conditions.

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Area of Science:

  • Biophysics
  • Structural Biology
  • Computational Chemistry

Background:

  • Proteins can be oriented in the gas phase using strong electric fields for X-ray free electron laser (XFEL) structure determination.
  • Both vacuum conditions and electric field exposure during gas-phase manipulation risk protein structural damage.

Purpose of the Study:

  • To investigate the structural impact of gas-phase manipulation (vacuum and electric fields) on proteins.
  • To simulate the rehydration and relaxation process of proteins in aqueous solution after gas-phase exposure.
  • To assess the relevance of gas-phase derived protein structures for solution and in vivo states.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to model protein rehydration and relaxation in aqueous solution.
  • Simulations tracked structural changes of proteins exposed to vacuum and strong electric fields.

Main Results:

  • The impact of strong electric fields on protein structures was found to be minor after rehydration compared to vacuum exposure and ionization.
  • Simulated protein structures did not fully relax to their native state within 200 ns but recovered native-like intra-protein contacts.
  • Recovered structural features suggest proteins remain in an accessible state for achieving their native conformation.

Conclusions:

  • Electric fields used in native mass spectrometry are below destructive levels for proteins.
  • Protein structures determined from gas-phase X-ray diffraction are relevant for solution and in vivo conditions, particularly after in silico rehydration.