QSAR of Acute Toxicity of Halogenated Phenol to Green Fluorescent Protein by Using Density Functional Theory

2012 ◽  
Vol 89 (5) ◽  
pp. 950-954 ◽  
Author(s):  
X. X. Liu ◽  
J. Y. Li ◽  
J. X. Yu ◽  
Sh. Q. Sun ◽  
Y. J. Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Green Fluorescent Protein ◽  
Acute Toxicity ◽  
Density Functional ◽  
Fluorescent Protein ◽  
Functional Theory ◽  
Green Fluorescent ◽  
Halogenated Phenol

scholarly journals Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Chen-Wei Jiang ◽  
Ai-Ping Fang ◽  
Di Zhao ◽  
Hong-Rong Li ◽  
Rui-Hua Xie ◽  
...  
Keyword(s):  
Excited State ◽  
Green Fluorescent Protein ◽  
Quantum Yield ◽  
Density Functional ◽  
Fluorescent Protein ◽  
Excited State Lifetime ◽  
Avoided Crossing ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations ◽  
Green Fluorescent

With density-functional-based nonadiabatic molecular dynamics simulations,trans-to-cisandcis-to-transphotoisomerizations of a green fluorescent protein chromophore based molecule 4-benzylidene-2-methyloxazol-5(4H)-one (BMH) induced by the excitation to itsS1excited state were performed. We find a quantum yield of 32% for thetrans-to-cisphotoisomerization of BMH and a quantum yield of 33% for itscis-to-transphotoisomerization. For those simulations that did producetrans-to-cisisomerization, the averageS1excited state lifetime oftrans-BMH is about 1460 fs, which is much shorter than that ofcis-BMH (3100 fs) in those simulations that did producecis-to-transisomerization. For both photoisomerization processes, rotation around the central C2=C3 bond is the dominant reaction mechanism. Deexcitation occurs at an avoided crossing near theS1/S0conical intersection, which is near the midpoint of the rotation.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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