Mechanistic Aspects of Proton Chain Transfer:  A Computational Study for the Green Fluorescent Protein Chromophore

2006 ◽  
Vol 110 (10) ◽  
pp. 5084-5093 ◽  
Author(s):  
Sufan Wang ◽  
Sean C. Smith
Keyword(s):  
Green Fluorescent Protein ◽  
Chain Transfer ◽  
Fluorescent Protein ◽  
Computational Study ◽  
Green Fluorescent

Computational study of the absorption spectra of green fluorescent protein mutants

Biopolymers ◽  
2007 ◽  
Vol 85 (3) ◽  
pp. 253-263 ◽  
Author(s):  
Soumya S. Patnaik ◽  
Steven Trohalaki ◽  
Rajesh R. Naik ◽  
Morley O. Stone ◽  
Ruth Pachter
Keyword(s):  
Green Fluorescent Protein ◽  
Absorption Spectra ◽  
Fluorescent Protein ◽  
Computational Study ◽  
Protein Mutants ◽  
Green Fluorescent

Structural and Relaxation Effects in Proton Wire Energetics: Model Studies of the Green Fluorescent Protein Photocycle

2010 ◽  
Vol 63 (3) ◽  
pp. 363 ◽  
Author(s):  
Qiao Sun ◽  
Sufan Wang ◽  
Hong Zhang ◽  
Zhen Li ◽  
Christoph Pifisterer ◽  
...  
Keyword(s):  
Green Fluorescent Protein ◽  
Potential Energy Surfaces ◽  
Chain Transfer ◽  
Fluorescent Protein ◽  
Minimum Energy ◽  
Model Studies ◽  
Relaxation Effects ◽  
State Potential ◽  
Green Fluorescent ◽  
Energy Surfaces

We present the results of a systematic series of constrained minimum energy pathway calculations on ground state potential energy surfaces, for a cluster model of the proton chain transfer that mediates the photocycle of the green fluorescent protein, as well as for a model including the solvated protein environment. The calculations vary in terms of the types of modes that are assumed to be capable of relaxing in concert with the movement of the protons and the results demonstrate that the nature and extent of dynamical relaxation has a substantive impact on the activation energy for the proton transfer. We discuss the implications of this in terms of currently available dynamical models and chemical rate theories that might be brought to bear on the kinetics of this important example of proton chain transfer in a biological system.

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