Mechanistic aspects of proton chain transfer: a computational study for the green fluorescent protein chromophore

The Journal of Physical Chemistry. B
Sufan Wang, Sean C Smith

Abstract

We explore several models for the ground-state proton chain transfer pathway between the green fluorescent protein chromophore and its surrounding protein matrix, with a view to elucidating mechanistic aspects of this process. We have computed quantum chemically the minimum energy pathways (MEPs) in the ground electronic state for one-, two-, and three-proton models of the chain transfer. There are no stable intermediates for our models, indicating that the proton chain transfer is likely to be a single, concerted kinetic step. However, despite the concerted nature of the overall energy profile, a more detailed analysis of the MEPs reveals clear evidence of sequential movement of protons in the chain. The ground-state proton chain transfer does not appear to be driven by the movement of the phenolic proton off the chromophore onto the neutral water bridge. Rather, this proton is the last of the three protons in the chain to move. We find that the first proton movement is from the bridging Ser205 moiety to the accepting Glu222 group. This is followed by the second proton moving from the bridging water to the Ser205--for our model this is where the barrier occurs. The phenolic proton on the chromophore is hence the last in the ch...Continue Reading

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Citations

Feb 10, 2010·Biophysical Journal·J RajputL H Andersen
May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Qiao SunWalter Thiel
Sep 9, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Karin Nienhaus, G Ulrich Nienhaus
Jul 18, 2012·Physical Chemistry Chemical Physics : PCCP·Qiao SunWalter Thiel
Dec 10, 2009·The Journal of Physical Chemistry. B·Elsa Sanchez-GarciaWalter Thiel
Jul 3, 2010·The Journal of Physical Chemistry. B·Yingying MaSean C Smith
Jan 11, 2017·Journal of Chemical Theory and Computation·Ai Shinobu, Noam Agmon

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