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

Roger Rousseau, Volker Kleinschmidt, Udo W. Schmitt, Dominik Marx

Research output: Contribution to journalArticle

78 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)4804-4807
Number of pages4
JournalAngewandte Chemie - International Edition
Issue number36
Publication statusPublished - Sep 4 2004



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

ASJC Scopus subject areas

  • Chemistry(all)

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