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Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin
Author(s) -
Baer Marcel,
Mathias Gerald,
Kuo IFeng W.,
Tobias Douglas J.,
Mundy Christopher J.,
Marx Dominik
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800473
Subject(s) - bacteriorhodopsin , schiff base , chemistry , molecule , crystallography , ligand (biochemistry) , infrared spectroscopy , absorption band , absorption spectroscopy , physics , optics , organic chemistry , membrane , biochemistry , receptor
Computed QM/MM IR spectra of the water molecules in the Schiff base region of bacteriorhodopsin (see figure) confirm a dangling bond at about 3600 cm −1 . A broad experimental IR absorption band at 2800 cm −1 is assigned to a coupling of the Schiff base NH and the OH stretch of a ligand water molecule.
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