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Sato, Ayaka, Hori, Yuta, Shigeta, Yasuteru (2023) Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach. Inorganic Chemistry, 62 (5) 2040-2048 doi:10.1021/acs.inorgchem.2c03617

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Reference TypeJournal (article/letter/editorial)
TitleCharacterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach
JournalInorganic Chemistry
AuthorsSato, AyakaAuthor
Hori, YutaAuthor
Shigeta, YasuteruAuthor
Year2023 (February 6)Volume62
Issue5
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.inorgchem.2c03617Search in ResearchGate
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Mindat Ref. ID15694549Long-form Identifiermindat:1:5:15694549:5
GUID0
Full ReferenceSato, Ayaka, Hori, Yuta, Shigeta, Yasuteru (2023) Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach. Inorganic Chemistry, 62 (5) 2040-2048 doi:10.1021/acs.inorgchem.2c03617
Plain TextSato, Ayaka, Hori, Yuta, Shigeta, Yasuteru (2023) Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach. Inorganic Chemistry, 62 (5) 2040-2048 doi:10.1021/acs.inorgchem.2c03617
In(2023, February) Inorganic Chemistry Vol. 62 (5) American Chemical Society (ACS)

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HORI, Yuta, SATO, Ayaka, SHIGETA, Yasuteru (2022) Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory. Journal of Computer Chemistry, Japan, 21 (4) 77-79 doi:10.2477/jccj.2023-0008
Machonkin, Timothy E., Westler, William M., Markley, John L. (2005) Paramagnetic NMR Spectroscopy and Density Functional Calculations in the Analysis of the Geometric and Electronic Structures of Iron−Sulfur Proteins. Inorganic Chemistry, 44 (4) 779-797 doi:10.1021/ic048624j
Rubinson, Kenneth A., Palmer, Graham (1972) Preparation and characterization of an inorganic analog for the active site of the reduced 2Fe-S* iron-sulfur proteins. Journal Of The American Chemical Society, 94 (24) 8375-8386 doi:10.1021/ja00779a016
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Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro (2021) Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-Imidazole Composites Investigated by Molecular Dynamics Simulations. Chemistry Letters, 50 (1) 17-20 doi:10.1246/cl.200635
Rajapaksha, Harindu, Mason, Sara E., Forbes, Tori Z. (2023) Synthesis, Characterization, and Density Functional Theory Investigation of the Solid-State [UO2Cl4(H2O)]2– Complex. Inorganic Chemistry, 62 (35) 14318-14325 doi:10.1021/acs.inorgchem.3c01725
Ratanasak, Manussada; Hori, Yuta; Shoji, Mitsuo; Shigeta, Yasuteru (2025) Investigating the Photolysis Mechanism of Propylene Oxide Using DFT and TD-DFT. ACS Omega, 10 (17). doi:10.1021/acsomega.5c00265
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Tsuji, Yuta, Hori, Mikiya, Yoshizawa, Kazunari (2020) Theoretical Study on the Electronic Structure of Heavy Alkali-Metal Suboxides. Inorganic Chemistry, 59 (2) 1340-1354 doi:10.1021/acs.inorgchem.9b03046
Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2003) Density Functional Theory Investigation of the Active Site of [Fe]-Hydrogenases:  Effects of Redox State and Ligand Characteristics on Structural, Electronic, and Reactivity Properties of Complexes Related to the [2Fe]HSubcluster. Inorganic Chemistry, 42 (15) 4773-4781 doi:10.1021/ic0262132
Papaefthymiou, Vasilios, Millar, Michelle M., Muenck, Eckard (1986) Moessbauer and EPR studies of a synthetic analog for the iron-sulfur Fe4S4 core of oxidized and reduced high-potential iron proteins. Inorganic Chemistry, 25 (17) 3010-3014 doi:10.1021/ic00237a017
 
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