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Li, Shuhua, Hall, Michael B. (2001) Modeling the Active Sites of Metalloenzymes. 4. Predictions of the Unready States of [NiFe]Desulfovibrio gigasHydrogenase from Density Functional Theory. Inorganic Chemistry, 40 (1) 18-24 doi:10.1021/ic0001715

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Reference TypeJournal (article/letter/editorial)
TitleModeling the Active Sites of Metalloenzymes. 4. Predictions of the Unready States of [NiFe]Desulfovibrio gigasHydrogenase from Density Functional Theory
JournalInorganic Chemistry
AuthorsLi, ShuhuaAuthor
Hall, Michael B.Author
Year2001 (January)Volume40
Issue1
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ic0001715Search in ResearchGate
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Mindat Ref. ID1489667Long-form Identifiermindat:1:5:1489667:5
GUID0
Full ReferenceLi, Shuhua, Hall, Michael B. (2001) Modeling the Active Sites of Metalloenzymes. 4. Predictions of the Unready States of [NiFe]Desulfovibrio gigasHydrogenase from Density Functional Theory. Inorganic Chemistry, 40 (1) 18-24 doi:10.1021/ic0001715
Plain TextLi, Shuhua, Hall, Michael B. (2001) Modeling the Active Sites of Metalloenzymes. 4. Predictions of the Unready States of [NiFe]Desulfovibrio gigasHydrogenase from Density Functional Theory. Inorganic Chemistry, 40 (1) 18-24 doi:10.1021/ic0001715
In(2001, January) Inorganic Chemistry Vol. 40 (1) American Chemical Society (ACS)

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Niu, Shuqiang, Hall, Michael B. (2001) Modeling the Active Sites in Metalloenzymes 5. The Heterolytic Bond Cleavage of H2in the [NiFe] Hydrogenase ofDesulfovibrio gigasby a Nucleophilic Addition Mechanism. Inorganic Chemistry, 40 (24) 6201-6203 doi:10.1021/ic0107274
Cao, Zexing, Hall, Michael B. (2001) Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations on Models for [Fe]-Hydrogenase:  Structures and Vibrational Frequencies of the Observed Redox Forms and the Reaction Mechanism at the Diiron Active Center. Journal Of The American Chemical Society, 123 (16) 3734-3742 doi:10.1021/ja000116v
Stadler, Christian, de Lacey, Antonio L., Montet, Yael, Volbeda, Anne, Fontecilla-Camps, Juan C., Conesa, Jose C., Fernández, Víctor M. (2002) Density Functional Calculations for Modeling the Active Site of Nickel−Iron Hydrogenases. 2. Predictions for the Unready and Ready States and the Corresponding Activation Processes. Inorganic Chemistry, 41 (17) 4424-4434 doi:10.1021/ic020016l
Pitts, Amanda L., Hall, Michael B. (2013) Investigating the Electronic Structure of the Atox1 Copper(I) Transfer Mechanism with Density Functional Theory. Inorganic Chemistry, 52 (18) 10387-10393 doi:10.1021/ic401106z
Pardo, Alejandro, De Lacey, Antonio L., Fernández, Víctor M., Fan, Yubo, Hall, Michael B. (2007) Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory. JBIC Journal of Biological Inorganic Chemistry, 12 (6) 751-760 doi:10.1007/s00775-007-0227-9
Wu, Hong, Hall, Michael B. (2008) Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity?. Comptes Rendus Chimie, 11 (8). 790-804 doi:10.1016/j.crci.2008.04.005
van Gastel, Maurice, Stein, Matthias, Brecht, Marc, Schröder, Olga, Lendzian, Friedhelm, Bittl, Robert, Ogata, Hideaki, Higuchi, Yoshiki, Lubitz, Wolfgang (2006) A single-crystal ENDOR and density functional theory study of the oxidized states of the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F. JBIC Journal of Biological Inorganic Chemistry, 11 (1) 41-51 doi:10.1007/s00775-005-0048-7
Surawatanawong, Panida, Tye, Jesse W., Hall, Michael B. (2010) Density Functional Theory Applied to a Difference in Pathways Taken by the Enzymes Cytochrome P450 and Superoxide Reductase: Spin States of Ferric Hydroperoxo Intermediates and Hydrogen Bonds from Water. Inorganic Chemistry, 49 (1) 188-198 doi:10.1021/ic9017272
Breglia, Raffaella, Greco, Claudio, Fantucci, Piercarlo, De Gioia, Luca, Bruschi, Maurizio (2019) Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations. Inorganic Chemistry, 58 (1) 279-293 doi:10.1021/acs.inorgchem.8b02348
Li, Shuhua, Hall, Michael B. (2001) Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 18. Catalytic Transfer Dehydrogenation of Alkanes by an Iridium(III) Pincer Complex. Organometallics, 20. 3210 doi:10.1021/om010427u
Brothers, Scott M., Darensbourg, Marcetta Y., Hall, Michael B. (2011) Modeling Structures and Vibrational Frequencies for Dinitrosyl Iron Complexes (DNICs) with Density Functional Theory. Inorganic Chemistry, 50 (17) 8532-8540 doi:10.1021/ic201137t
 
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