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Issue 30, 2013
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Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation

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Abstract

The first proton transfer in the bacteriorhodopsin photocycle takes place during the L → M transition. Structural details of the pre proton transfer L intermediate have been investigated using experiments and computations. Here, we assess L-state structural models by performing hybrid quantum mechanical/molecular mechanical molecular dynamics and excitation energy calculations. The computations suggest that a water-bridged twisted retinal structure gives the closest agreement with the experimental L/bR shift in the excitation energy.

Graphical abstract: Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation

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Article information


Submitted
29 Nov 2012
Accepted
20 May 2013
First published
24 May 2013

Phys. Chem. Chem. Phys., 2013,15, 12582-12590
Article type
Paper

Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation

T. Wolter, K. Welke, P. Phatak, A. Bondar and M. Elstner, Phys. Chem. Chem. Phys., 2013, 15, 12582
DOI: 10.1039/C3CP44280B

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