A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
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QM/MM molecular dynamics studies of metal binding proteinsMetal Ion Modeling Using Classical MechanicsFocusing the view on nature's water-splitting catalyst.Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation.Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry.Mn K-edge X-ray absorption studies of oxo- and hydroxo-manganese(IV) complexes: experimental and theoretical insights into pre-edge properties.Spectroscopic and computational investigation of iron(III) cysteine dioxygenase: implications for the nature of the putative superoxo-Fe(III) intermediate.A 2.8 Å Fe-Fe separation in the Fe2(III/IV) intermediate, X, from Escherichia coli ribonucleotide reductaseSpectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, iron 2,6-diacetylpyridinebis(semioxamazide)X-ray absorption spectroscopy and reactivity of thiolate-ligated Fe(III)-OOR complexes.Probing Cu(I) in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy.O(2)-evolving chlorite dismutase as a tool for studying O(2)-utilizing enzymes.Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate DerivativesSpectroscopic and Computational Studies of Nitrile Hydratase: Insights into Geometric and Electronic Structure and the Mechanism of Amide Synthesis.Outer-sphere contributions to the electronic structure of type zero copper proteinsMononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivityBoth Met(109) and Met(112) are utilized for Cu(II) coordination by the amyloidogenic fragment of the human prion protein at physiological pH.Oxidative addition of carbon-carbon bonds with a redox-active bis(imino)pyridine iron complex.Shape-selective interception by hydrocarbons of the O2-derived oxidant of a biomimetic nonheme iron complex.Density functional theory.Novel Approaches for the Accumulation of Oxygenated Intermediates to Multi-Millimolar Concentrations.The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.High-frequency and high-field electron paramagnetic resonance (HFEPR): a new spectroscopic tool for bioinorganic chemistry.Applications of density functional theory to iron-containing molecules of bioinorganic interest.Protein effects in non-heme iron enzyme catalysis: insights from multiscale models.Magnetochemical complexity of hexa- and heptanuclear wheel complexes of late-3d ions supported by N,O-donor pyridyl-methanolate ligands.Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells.Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions.Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species.Toward a chemical mechanism of proton pumping by the B-type cytochrome c oxidases: application of density functional theory to cytochrome ba3 of Thermus thermophilus.Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.A multispectroscopic study of 3d orbitals in cobalt carboxylates: the high sensitivity of 2p3d resonant X-ray emission spectroscopy to the ligand field.Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.Stable anilinyl radicals coordinated to nickel: X-ray crystal structure and characterization.The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2](2+) oxo and peroxo species in density functional calculations.ortho-Hydroxylation of aromatic acids by a non-heme Fe(V)=O species: how important is the ligand design?CopperII-mediated aromatic ortho-hydroxylation: a hybrid DFT and AB initio exploration.Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques.
P2860
Q26823476-22245CF8-B4D6-42C9-B2EE-EEAB3DC266D6Q30363020-6C995BCA-44A9-4BA5-9A03-10C588208FE9Q30485316-66D1AF49-3CD8-4C2C-9A11-29C50A7AB01BQ30576856-829C1BAD-CFE4-4ADA-8738-4D0251F141BBQ33271330-A1DD2AB5-E071-483D-9A79-CAF77ED3E157Q33791747-642B6B32-922D-498E-816C-B7820758441DQ34193868-33C7270C-8DC7-4E11-9563-E5991E3F05F0Q34406248-72001239-AF88-47AC-9C01-E927AA28B000Q34645197-5EE72B34-0A6A-45E9-9E83-7A100C5EC058Q35565003-75AF24E2-0345-4ED5-81E7-8A7894C6B188Q35637143-9D601148-4C08-4A3B-96DE-CAE9C47D14E5Q35814819-DB2A433C-F87D-4C2F-97EB-E6A8A51132BEQ36004889-6DB2BBBC-1234-4D47-BA7D-BFF26561BBBBQ36200895-B1C48050-EBA8-410E-82B7-1897F24AB976Q36694970-1C983DC3-7FCB-457D-A330-C8452F29C13FQ36995982-CAA259AE-B07A-4F13-92D1-CC0714A277F9Q37133222-1B7021AD-F937-47E4-804C-865FB9ECC597Q37184402-ED8C201D-0A76-4835-AD2D-0BA90DADE62FQ37284998-89C20762-62CF-4931-8882-78FF9F149D07Q37400024-24F70ED6-EDD0-4BFD-9667-EE16D51A5E19Q37407850-3B1A0B97-8571-4B38-B686-1E09FEAB0302Q37547855-CDB450E8-174F-4DDC-8CCB-812340D99AB5Q37995512-879EC6DD-1A7F-4EF7-A648-3A85AB1DA16EQ38183323-40396487-9405-4A95-9531-D39AC6A177C2Q38210222-817F8742-18F1-4F5E-8E86-5C96841002D5Q38882719-07E0EE69-F99B-465E-AFC4-5ABD8023E662Q39234366-882D159E-0203-4D72-93B8-1CDDE0A920FFQ39316140-0696335E-B35F-4ADB-B14D-7C7461980106Q41142469-13C9F865-1EC7-4A32-AC03-1B72B59C8504Q41969942-F9122F09-5309-4F86-898E-807F0A134E88Q42116555-8A1286DF-7088-470D-BBD8-94333678C8C0Q42610028-183BA67A-6B98-47E5-8571-D0C7CEF63B43Q43166474-19B85583-3564-4D92-9FCD-6D7C2E66B729Q43586764-3534C4F7-9DD3-4D20-A1D0-E024CE2491E4Q44616136-55DA499B-83CC-4E19-B407-DCACF3A1F5D3Q46215139-475CA31F-FC2E-460E-B145-0CD938F2A607Q46703818-1A22E54C-407C-417E-8940-A6247BA53DCBQ46895967-DF7FD435-5BEA-419B-83C9-22B8E42C89EAQ46973430-8D622FFD-44B3-47A6-A6C8-95113808A43EQ47596686-2AB87A12-8329-4685-A40E-3350F5800E8E
P2860
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
description
im Juli 2006 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2006
@uk
name
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@en
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@nl
type
label
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@en
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@nl
prefLabel
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@en
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@nl
P1476
A critical evaluation of DFT, ...... lied to bioinorganic chemistry
@en
P2888
P304
P356
10.1007/S00775-006-0138-1
P50
P577
2006-07-05T00:00:00Z