Simulating Thermochemistry of p-Benzo-quinone Reduction and Binding of Ubiquinone in the Photosynthetic Reaction Center

2004 ◽  
pp. 51-69
Author(s):  
Ralph A. Wheeler
Keyword(s):  
Reaction Center ◽  
Photosynthetic Reaction Center ◽  
Quinone Reduction

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

A Comparison of Stigmatellin Conformations, Free and Bound to the Photosynthetic Reaction Center and the Cytochrome bc1 Complex

2007 ◽  
Vol 368 (1) ◽  
pp. 197-208 ◽  
Author(s):  
C. Roy D. Lancaster ◽  
Carola Hunte ◽  
Jack Kelley ◽  
Bernard L. Trumpower ◽  
Robert Ditchfield
Keyword(s):  
Reaction Center ◽  
Photosynthetic Reaction Center ◽  
Cytochrome Bc1 ◽  
Bc1 Complex ◽  
Cytochrome Bc1 Complex

scholarly journals A unique photosynthetic reaction center from Heliobacterium chlorum

FEBS Letters ◽  
1985 ◽  
Vol 182 (2) ◽  
pp. 345-349 ◽  
Author(s):  
R.Clinton Fuller ◽  
Sallie G. Sprague ◽  
Howard Gest ◽  
Robert E. Blankenship
Keyword(s):  
Reaction Center ◽  
Photosynthetic Reaction Center ◽  
Heliobacterium Chlorum
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