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

2005 ◽  
Vol 127 (45) ◽  
pp. 15778-15790 ◽  
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

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.

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