Density functional and reduction potential calculations of Fe4S4 clusters.
about
Electron tunneling in respiratory complex IStructure of the non-redox-active tungsten/[4Fe:4S] enzyme acetylene hydrataseMechanism of nitrogen fixation by nitrogenase: the next stageEmerging critical roles of Fe-S clusters in DNA replication and repair.Molecular dynamics and experimental investigation of H(2) and O(2) diffusion in [Fe]-hydrogenase.Spectroscopic studies on the [4Fe-4S] cluster in adenosine 5'-phosphosulfate reductase from Mycobacterium tuberculosis.Dynamics of the [4Fe-4S] cluster in Pyrococcus furiosus D14C ferredoxin via nuclear resonance vibrational and resonance Raman spectroscopies, force field simulations, and density functional theory calculations.Solvent tuning of electrochemical potentials in the active sites of HiPIP versus ferredoxin.Structural principles for computational and de novo design of 4Fe-4S metalloproteins.The molecular determinants of the increased reduction potential of the rubredoxin domain of rubrerythrin relative to rubredoxin.Sulfur K-edge XAS and DFT calculations on P450 model complexes: effects of hydrogen bonding on electronic structure and redox potentialsFold versus sequence effects on the driving force for protein-mediated electron transfer.Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition.Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics.Geometric and electrostatic study of the [4Fe-4S] cluster of adenosine-5'-phosphosulfate reductase from broken symmetry density functional calculations and extended X-ray absorption fine structure spectroscopy.Flavodoxin hydroquinone reduces Azotobacter vinelandii Fe protein to the all-ferrous redox state with a S = 0 spin stateATP-independent substrate reduction by nitrogenase P-cluster variant.Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron-Sulfur Enzyme in Pathogenic BacteriaUnderstanding rubredoxin redox sites by density functional theory studies of analogues.Crystallographic characterization of the high-potential iron-sulfur protein in the oxidized state at 0.8 Å resolution.Characterizing the effects of the protein environment on the reduction potentials of metalloproteins.Calculating standard reduction potentials of [4Fe-4S] proteins.Protein dynamics and the all-ferrous [Fe4 S4 ] cluster in the nitrogenase iron protein.Characterization of [4Fe-4S] cluster vibrations and structure in nitrogenase Fe protein at three oxidation levels via combined NRVS, EXAFS, and DFT analysesS K-edge XAS and DFT calculations on square-planar NiII-thiolate complexes: effects of active and passive H-bonding.Theoretical study of DNA damage recognition via electron transfer from the [4Fe-4S] complex of MutY.Spectroscopic and computational studies of (mu-oxo)(mu-1,2-peroxo)diiron(III) complexes of relevance to nonheme diiron oxygenase intermediates.Computational electrochemistry: prediction of liquid-phase reduction potentials.Role of the [2Fe-2S]2+ cluster in biotin synthase: mutagenesis of the atypical metal ligand arginine 260Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study.Density functional theory calculations on the active site of biotin synthase: mechanism of S transfer from the Fe(2)S(2) cluster and the role of 1st and 2nd sphere residues.Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme.First principles studies of electron tunneling in proteins.Electrostatics of the FeS clusters in respiratory complex I.Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complexAbsolute standard hydrogen electrode potential measured by reduction of aqueous nanodrops in the gas phase.Mössbauer, electron paramagnetic resonance, and theoretical studies of a carbene-based all-ferrous Fe4S4 cluster: electronic origin and structural identification of the unique spectroscopic site.A protocol to evaluate one electron redox potential for iron complexes.Quantum electron tunneling in respiratory complex I.Spectroscopic evidence for an all-ferrous [4Fe-4S]0 cluster in the superreduced activator of 2-hydroxyglutaryl-CoA dehydratase from Acidaminococcus fermentans.
P2860
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P2860
Density functional and reduction potential calculations of Fe4S4 clusters.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh
2003年學術文章
@zh-hant
name
Density functional and reduction potential calculations of Fe4S4 clusters.
@en
Density functional and reduction potential calculations of Fe4S4 clusters.
@nl
type
label
Density functional and reduction potential calculations of Fe4S4 clusters.
@en
Density functional and reduction potential calculations of Fe4S4 clusters.
@nl
prefLabel
Density functional and reduction potential calculations of Fe4S4 clusters.
@en
Density functional and reduction potential calculations of Fe4S4 clusters.
@nl
P2093
P356
P1476
Density functional and reduction potential calculations of Fe4S4 clusters.
@en
P2093
David A Case
Louis Noodleman
Rhonda A Torres
Timothy Lovell
P304
P356
10.1021/JA0211104
P407
P577
2003-02-01T00:00:00Z