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Structures and spectral signatures of protonated water networks in bacteriorhodopsin

Dolly submitted, created time 1 year 8 months (www.pnas.org)

Networks of internal water molecules are thought to provide proton transfer pathways in many enzymatic and photosynthetic reactions. By combining electronic structure calculations with molecular mechanical force fields, the scientists examine the dynamics and the resulting IR spectra of two protonated water networks, H+·(H2O)3 and H+·(H2O)4, in the release pocket of the initial state of BR, which possibly serve as proton donors to the extracellular surface.

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