Hydrogen Abstraction by Soybean Lipoxygenase-1. Density Functional Theory Study on Active Site Models in Terms of Gibbs Free Energies

2004 ◽  
Vol 108 (36) ◽  
pp. 13831-13838 ◽  
Author(s):  
Ismael Tejero ◽  
Leif A. Eriksson ◽  
Àngels González-Lafont ◽  
Jordi Marquet ◽  
José M. Lluch
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Hydrogen Abstraction ◽  
Soybean Lipoxygenase ◽  
Density Functional Theory Study ◽  
Free Energies ◽  
Functional Theory

Insights from the computational studies on the oxidized as-isolated state of [NiFeSe] hydrogenase from D. vulgaris Hildenborough

2015 ◽  
Vol 17 (32) ◽  
pp. 20677-20686 ◽  
Author(s):  
Swaminathan Angeline Vedha ◽  
Gunasekaran Velmurugan ◽  
Rajangam Jagadeesan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Computational Studies ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Site Structure ◽  
Active Site Structure

A density functional theory study of the active site structure and features of the oxygen tolerant [NiFeSe] Hase in the oxidized as-isolated state of the enzyme D. vulgaris Hildenborough (DvH) is reported here.

Ni−Fe Hydrogenases:  A Density Functional Theory Study of Active Site Models

1999 ◽  
Vol 38 (11) ◽  
pp. 2658-2662 ◽  
Author(s):  
L. De Gioia ◽  
P. Fantucci ◽  
B. Guigliarelli ◽  
P. Bertrand
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study of transition metal single-atoms anchored on graphyne as efficient electrocatalysts for the nitrogen reduction reaction

2021 ◽  
Author(s):  
Wei Song ◽  
Kun Xie ◽  
Jinlong Wang ◽  
Yongliang Guo ◽  
Chaozheng He ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Transition Metal ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Free Energies ◽  
Functional Theory ◽  
Nitrogen Reduction ◽  
Single Atoms

(a) Screening results of TM@GY for the NRR based on the free energy changes of the first and last hydrogenation steps (ΔG(*N2 → *N2H) and ΔG(*NH2 → *NH3)), respectively. (b) The free energies for H and N2 adsorption on all the TM@GY.

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