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Assigning Protonation Patterns in Water Networks in Bacteriorhodopsin Based on Computed IR Spectra
Author(s) -
Rousseau Roger,
Kleinschmidt Volker,
Schmitt Udo W.,
Marx Dominik
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200453857
Subject(s) - bacteriorhodopsin , protonation , proton , halobacteriaceae , spectral line , infrared spectroscopy , absorption (acoustics) , chemistry , infrared , proton transport , molecular dynamics , chemical physics , molecular physics , computational chemistry , physics , optics , halobacterium salinarum , organic chemistry , ion , membrane , biochemistry , quantum mechanics , astronomy
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.