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

77 Citations (Scopus)

Abstract

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
Volume43
Issue number36
DOIs
Publication statusPublished - Sep 4 2004

Fingerprint

Bacteriorhodopsins
Proton Pumps
Protonation
Protons
Hydrogen
Railroad cars
Infrared radiation
Water
Pumps

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra. / Rousseau, Roger; Kleinschmidt, Volker; Schmitt, Udo W.; Marx, Dominik.

In: Angewandte Chemie - International Edition, Vol. 43, No. 36, 04.09.2004, p. 4804-4807.

Research output: Contribution to journalArticle

Rousseau, Roger ; Kleinschmidt, Volker ; Schmitt, Udo W. ; Marx, Dominik. / Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra. In: Angewandte Chemie - International Edition. 2004 ; Vol. 43, No. 36. pp. 4804-4807.
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