scholarly journals Density Functional Study for the Bridged Dinuclear Center Based on a High-Resolution X-ray Crystal Structure of ba3 Cytochrome c Oxidase from Thermus thermophilus

2013 ◽  
Vol 52 (24) ◽  
pp. 14072-14088 ◽  
Author(s):  
Wen-Ge Han Du ◽  
Louis Noodleman
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Density Functional ◽  
Thermus Thermophilus ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray

scholarly journals A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O–O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus

2016 ◽  
Vol 18 (31) ◽  
pp. 21162-21171 ◽  
Author(s):  
Wen-Ge Han Du ◽  
Andreas W. Götz ◽  
Longhua Yang ◽  
Ross C. Walker ◽  
Louis Noodleman
Keyword(s):  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Thermus Thermophilus ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study

The [Fea3, CuB] dinuclear center states along the O–O bond cleavage pathway in ba3 cytochrome c oxidase have been studied using broken-symmetry density functional calculations.

Copper(II)–π interaction in cis-[Cu(orotato)(NH3)2] and the crystal structure of [Cu(orotato)(H2O)4]·H2O: X-ray, vibrational spectroscopy and density functional study

Polyhedron ◽  
2007 ◽  
Vol 26 (15) ◽  
pp. 4303-4313 ◽  
Author(s):  
Danuta Michalska ◽  
Katarzyna Hernik ◽  
Rafał Wysokiński ◽  
Barbara Morzyk-Ociepa ◽  
Adam Pietraszko
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray ◽  
In Cis

What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?

2014 ◽  
Vol 50 (24) ◽  
pp. 3187-3190 ◽  
Author(s):  
Richard Terrett ◽  
Simon Petrie ◽  
Ron J. Pace ◽  
Robert Stranger
Keyword(s):  
Crystal Structure ◽  
Photosystem Ii ◽  
Water Oxidation ◽  
Density Functional ◽  
Oxidation Mechanism ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray

The structure of the water oxidising complex in the Sr-substituted X-ray crystal structure of photosystem II and its differences relative to the Ca-containing system, have been rationalized by a density functional study.

scholarly journals High Covalence in CuSO4 and the Radicalization of Sulfate: An X-Ray Absorption and Density Functional Study.

ChemInform ◽  
2005 ◽  
Vol 36 (9) ◽  
Author(s):  
Robert K. Szilagyi ◽  
Patrick Frank ◽  
Serena DeBeer George ◽  
Britt Hedman ◽  
Keith O. Hodgson
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray ◽  
X Ray Absorption
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