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

Swaminathan Angeline Vedha; Gunasekaran Velmurugan; Rajangam Jagadeesan; Ponnambalam Venuvanalingam

doi:10.1039/c5cp03071d

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp03071d ◽

2015 ◽

Vol 17 (32) ◽

pp. 20677-20686 ◽

Cited By ~ 1

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.

Download Full-text

Active Site Structure of NO Decomposition on Perovskite(-like) Oxides: An Investigation from Experiment and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/jp0662101 ◽

2006 ◽

Vol 111 (3) ◽

pp. 1487-1490 ◽

Cited By ~ 19

Author(s):

Junjiang Zhu ◽

Xiangguang Yang ◽

Xuelian Xu ◽

Kemei Wei

Keyword(s):

Density Functional Theory ◽

Active Site ◽

Density Functional ◽

No Decomposition ◽

Functional Theory ◽

Site Structure ◽

Active Site Structure

Download Full-text

Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy

Journal of the American Chemical Society ◽

10.1021/ja050904q ◽

2005 ◽

Vol 127 (45) ◽

pp. 15778-15790 ◽

Cited By ~ 44

Author(s):

Wen-Ge Han ◽

Tiqing Liu ◽

Timothy Lovell ◽

Louis Noodleman

Keyword(s):

Density Functional Theory ◽

Ribonucleotide Reductase ◽

Active Site ◽

Density Functional ◽

Class I ◽

Theory Analysis ◽

Functional Theory ◽

Site Structure ◽

Active Site Structure

Download Full-text

Active Site Structure of NO Decomposition on Perovskite(-like) Oxides: An Investigation from Experiment and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/jp9076596 ◽

2009 ◽

Vol 113 (38) ◽

pp. 16838-16838 ◽

Cited By ~ 1

Author(s):

Junjiang Zhu* ◽

Xiangguang Yang* ◽

Xuelian Xu ◽

Kemei Wei

Keyword(s):

Density Functional Theory ◽

Active Site ◽

Density Functional ◽

No Decomposition ◽

Functional Theory ◽

Site Structure ◽

Active Site Structure

Download Full-text

Density functional theory study of model complexes for the revised nitrate reductase active site in Desulfovibrio desulfuricans NapA

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-009-0545-1 ◽

2009 ◽

Vol 14 (7) ◽

pp. 1023-1035 ◽

Cited By ~ 24

Author(s):

Matthias Hofmann

Keyword(s):

Density Functional Theory ◽

Nitrate Reductase ◽

Active Site ◽

Density Functional ◽

Desulfovibrio Desulfuricans ◽

Density Functional Theory Study ◽

Functional Theory ◽

Model Complexes

Download Full-text

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

The Journal of Physical Chemistry B ◽

10.1021/jp9052677 ◽

2009 ◽

Vol 113 (46) ◽

pp. 15327-15333 ◽

Cited By ~ 10

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

Download Full-text

Advanced Electron Paramagnetic Resonance and Density Functional Theory Study of a {2Fe3S} Cluster Mimicking the Active Site of [FeFe] Hydrogenase

Journal of the American Chemical Society ◽

10.1021/ja107793e ◽

2010 ◽

Vol 132 (49) ◽

pp. 17578-17587 ◽

Cited By ~ 16

Author(s):

Alexey Silakov ◽

Jennifer L. Shaw ◽

Eduard J. Reijerse ◽

Wolfgang Lubitz

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Active Site ◽

Density Functional ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

Download Full-text

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

Inorganic Chemistry ◽

10.1021/ic9811446 ◽

1999 ◽

Vol 38 (11) ◽

pp. 2658-2662 ◽

Cited By ~ 57

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

Download Full-text

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

The Journal of Physical Chemistry B ◽

10.1021/jp0573902 ◽

2006 ◽

Vol 110 (15) ◽

pp. 8142-8150 ◽

Cited By ~ 20

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

Download Full-text

Active Site Formation in MgCl2−Supported Ziegler−Natta Catalysts. A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp907812k ◽

2009 ◽

Vol 113 (51) ◽

pp. 21376-21382 ◽

Cited By ~ 45

Author(s):

Denis V. Stukalov ◽

Vladimir A. Zakharov

Keyword(s):

Density Functional Theory ◽

Active Site ◽

Density Functional ◽

Site Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ziegler Natta Catalysts

Download Full-text

Density Functional Theory Study of Fe(IV) d−d Optical Transitions in Active-Site Models of Class I Ribonucleotide Reductase Intermediate X with Vertical Self-Consistent Reaction Field Methods

Inorganic Chemistry ◽

10.1021/ic060566+ ◽

2006 ◽

Vol 45 (21) ◽

pp. 8533-8542 ◽

Cited By ~ 16

Author(s):

Wen-Ge Han ◽

Tiqing Liu ◽

Timothy Lovell ◽

Louis Noodleman

Keyword(s):

Density Functional Theory ◽

Ribonucleotide Reductase ◽

Active Site ◽

Density Functional ◽

Optical Transitions ◽

Density Functional Theory Study ◽

Field Methods ◽

Functional Theory ◽

Reaction Field ◽

Self Consistent

Download Full-text