ChemInform Abstract: Current Challenges of Modeling Diiron Enzyme Active Sites for Dioxygen Activation by Biomimetic Synthetic Complexes

ChemInform ◽  
2010 ◽  
Vol 41 (44) ◽  
pp. no-no
Author(s):  
Simone Friedle ◽  
Erwin Reisner ◽  
Stephen J. Lippard
Keyword(s):  
Active Sites ◽  
Dioxygen Activation ◽  
Enzyme Active Sites ◽  
Diiron Enzyme

Dioxygen Activation at Mononuclear Nonheme Iron Active Sites:  Enzymes, Models, and Intermediates

2004 ◽  
Vol 104 (2) ◽  
pp. 939-986 ◽  
Author(s):  
Miquel Costas ◽  
Mark P. Mehn ◽  
Michael P. Jensen ◽  
Lawrence Que
Keyword(s):  
Active Sites ◽  
Nonheme Iron ◽  
Dioxygen Activation ◽  
Iron Active Sites

Dioxygen Activation at Mononuclear Nonheme Iron Active Sites: Enzymes, Models, and Intermediates

ChemInform ◽  
2004 ◽  
Vol 35 (21) ◽  
Author(s):  
Miquel Costas ◽  
Mark P. Mehn ◽  
Michael P. Jensen ◽  
Lawrence Jr. Que
Keyword(s):  
Active Sites ◽  
Nonheme Iron ◽  
Dioxygen Activation ◽  
Iron Active Sites

2 Metal Ions at Enzyme Active Sites

The Enzymes ◽  
1992 ◽  
pp. 63-94 ◽  
Author(s):  
Joseph J. Villafranca ◽  
Thomas Nowak
Keyword(s):  
Metal Ions ◽  
Active Sites ◽  
Enzyme Active Sites

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects

2020 ◽  
Vol 221 ◽  
pp. 379-405 ◽  
Author(s):  
Nicole DeGregorio ◽  
Srinivasan S. Iyengar
Keyword(s):  
Active Sites ◽  
Hydrogen Transfer ◽  
Rare Events ◽  
Transfer Reactions ◽  
Tensor Networks ◽  
Enzyme Active Sites ◽  
Nuclear Effects ◽  
Hydrogen Transfer Reactions

We present two methods that address the computational complexities arising in hydrogen transfer reactions in enzyme active sites.

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