Broken symmetry density functional study of biomimetic models for Purple Acid Phosphatases of the type Fe(III)–M(II) (M=Fe, Cu, Ni, Co and Mn)

2012 ◽  
Vol 979 ◽  
pp. 89-95 ◽  
Author(s):  
Dalva E.C. Ferreira ◽  
Wagner B. De Almeida ◽  
Ademir Neves ◽  
Willian R. Rocha
Keyword(s):  
Density Functional ◽  
Broken Symmetry ◽  
Functional Study ◽  
Acid Phosphatases ◽  
Density Functional Study ◽  
Biomimetic Models ◽  
Purple Acid Phosphatases

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.

Broken symmetry density functional study of a mixed-valence unsymmetrical dinuclear iron complex

2009 ◽  
Vol 110 (5) ◽  
pp. 1048-1055
Author(s):  
Dalva E. C. Ferreira ◽  
Wagner B. De Almeida ◽  
Ademir Neves ◽  
Willian R. Rocha
Keyword(s):  
Density Functional ◽  
Mixed Valence ◽  
Iron Complex ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study ◽  
Dinuclear Iron
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