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

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

doi:10.1002/anie.200453857

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 journal › Article › peer-review

84 Scopus citations

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 language	English
Pages (from-to)	4804-4807
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	43
Issue number	36
DOIs	https://doi.org/10.1002/anie.200453857
State	Published - Sep 4 2004
Externally published	Yes

Keywords

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

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10.1002/anie.200453857

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title = "Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra",

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.",

keywords = "Biophysics, Density functional calculations, IR spectroscopy, Ion channels, Molecular dynamics, Proton transport",

author = "Roger Rousseau and Volker Kleinschmidt and Schmitt, \{Udo W.\} and Dominik Marx",

year = "2004",

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doi = "10.1002/anie.200453857",

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AU - Rousseau, Roger

AU - Kleinschmidt, Volker

AU - Schmitt, Udo W.

AU - Marx, Dominik

PY - 2004/9/4

Y1 - 2004/9/4

N2 - 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.

AB - 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.

KW - Biophysics

KW - Density functional calculations

KW - IR spectroscopy

KW - Ion channels

KW - Molecular dynamics

KW - Proton transport

UR - https://www.scopus.com/pages/publications/4644318486

U2 - 10.1002/anie.200453857

DO - 10.1002/anie.200453857

M3 - Article

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AN - SCOPUS:4644318486

SN - 1433-7851

VL - 43

SP - 4804

EP - 4807

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 36

ER -

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

Abstract

Keywords

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