Mechanistic aspects of proton chain transfer in the green fluorescent protein : Part II. A comparison of minimal quantum chemical models

2007 ◽  
Vol 9 (4) ◽  
pp. 452-458 ◽  
Author(s):  
Sufan Wang ◽  
Sean C. Smith
Keyword(s):  
Green Fluorescent Protein ◽  
Quantum Chemical ◽  
Chain Transfer ◽  
Fluorescent Protein ◽  
Chemical Models ◽  
Green Fluorescent ◽  
Protein Part ◽  
Quantum Chemical Models

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.

Sign in / Sign up

Export Citation Format

Share Document