Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra

  • Rousseau R
  • Kleinschmidt V
  • Schmitt U
 et al. 
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Car–Parrinello simulations were used to study two types of protonated hydrogen-bonded networks inside the proton pump bacteriorhodopsin (see picture). The computed infrared spectra exhibit complementary absorption continua, a finding that could possibly open the door to time-resolved spectroscopic probes of proton transport on the molecular level.

Author-supplied keywords

  • Biophysics
  • Density functional calculations
  • IR spectroscopy
  • Ion channels
  • Molecular dynamics
  • Proton transport

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  • Roger Rousseau

  • Volker Kleinschmidt

  • Udo W. Schmitt

  • Dominik Marx

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