Hydrogen Bonding Affects the [NiFe] Active Site ofDesulfovibriovulgarisMiyazaki F Hydrogenase:  A Hyperfine Sublevel Correlation Spectroscopy and Density Functional Theory Study

2006 ◽  
Vol 110 (15) ◽  
pp. 8142-8150 ◽  
Author(s):  
Aruna Goenka Agrawal ◽  
Maurice van Gastel ◽  
Wolfgang Gärtner ◽  
Wolfgang Lubitz
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Active Site ◽  
Density Functional ◽  
Correlation Spectroscopy ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hyperfine Sublevel Correlation Spectroscopy ◽  
Hyperfine Sublevel Correlation

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.

scholarly journals Active-Site Dynamics of SpvC Virulence Factor fromSalmonella typhimuriumand Density Functional Theory Study of Phosphothreonine Lyase Catalysis

2009 ◽  
Vol 113 (46) ◽  
pp. 15327-15333 ◽  
Author(s):  
Gregory K. Smith ◽  
Zhihong Ke ◽  
Alvan C. Hengge ◽  
Dingguo Xu ◽  
Daiqian Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Virulence Factor ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study on hydrogen bonding interaction of luteolin–(H2O)n

2009 ◽  
Vol 911 (1-3) ◽  
pp. 98-104 ◽  
Author(s):  
Lai-Cai Li ◽  
Feng Hu ◽  
Wan-Fei Cai ◽  
An-Min Tian ◽  
Ning-Bew Wong
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Hydrogen Bonding Interaction ◽  
Functional Theory ◽  
Bonding Interaction

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
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