scholarly journals Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

2014 ◽  
Vol 140 (16) ◽  
pp. 164112 ◽  
Author(s):  
Jae Woo Park ◽  
Young Min Rhee
Keyword(s):  
Green Fluorescent Protein ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Fluorescent Protein ◽  
Green Fluorescent ◽  
Energy Surfaces

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.

Dramatic changes in the excited-state behaviour of the green fluorescent protein chromophore by a strong π-donating group through significantly lowering the excited-state potential energy surface with photoinduced intramolecular charge transfer

2020 ◽  
Vol 22 (4) ◽  
pp. 2424-2428
Author(s):  
Yi-Hui Chen ◽  
Robert Sung ◽  
Kuangsen Sung
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Green Fluorescent Protein ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Fluorescent Protein ◽  
Intramolecular Charge Transfer ◽  
State Potential ◽  
Green Fluorescent

A strong π-donating group like p-NMe2 significantly lowers the S1 excited-state potential energy surface of green fluorescent protein chromophore by photoinduced intramolecular charge transfer, dramatically changing its excited-state behavior.

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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