About: New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations

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About: New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations Goto Sponge NotDistinct Permalink

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scholarly article by Christoph Riplinger et al published 22 January 2014 in Chemistry—A European Journal

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description	wetenschappelijk artikel (nl) наукова стаття, опублікована в січні 2014 (uk) article scientifique publié en 2014 (fr) im Januar 2014 veröffentlichter wissenschaftlicher Artikel (de) 2014 ജനുവരി 22നു പ്രസിദ്ധീകരിച്ച ശാസ്ത്രീയ ലേഖനം (ml) scholarly article by Christoph Riplinger et al published 22 January 2014 in Chemistry—A European Journal (en)
publication date	wds:Q58009586-8027D433-4781-4351-9BAB-F308FAAB7143
publication date	2014-01-22 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58009586-9137AA76-A8E9-4C0A-AD0E-1F521CB9BCEE
language of work or name	English
cites work	wds:Q58009586-038591F8-9080-4E9A-B202-1BAD69CD5754 wds:Q58009586-0D6A191F-A428-4A21-BE28-E444A2D440CB wds:Q58009586-0E3FAA36-72EC-490F-AA1B-EEF7478DD643 wds:Q58009586-115E218D-BD90-4AD5-A2E2-BAAE25FDF39A wds:Q58009586-12ACD31E-DA14-4BDA-9D69-205930FB0357 wds:Q58009586-13C00C06-9A57-4E87-B842-D9B529FEAAC7 wds:Q58009586-1850AC14-E9E7-43EF-8144-2CEC90BDC589 wds:Q58009586-1F2C48B7-7231-479B-9044-04AEF2457956 wds:Q58009586-209C7DA2-FBF5-439F-AE19-BA0B960B7EA7 wds:Q58009586-23197775-C3FD-46B4-B52C-7B3C5549F9BE wds:Q58009586-285484AF-DCB4-429D-BB2C-96C4B050BA5B wds:Q58009586-29797A1B-7DAF-4C26-8A3A-0E0A1FE90CF0 wds:Q58009586-2AF0E7AE-5ED4-4A26-9188-B2EDBF27F657 wds:Q58009586-30A6E39E-9637-40B3-80C3-184141C31900 wds:Q58009586-395C6023-1275-4BF8-9909-976E33538725 wds:Q58009586-3C4C5968-4FA1-4BEC-B617-E1849A840C19 wds:Q58009586-3E19DEDB-6628-42AC-A64C-4B058BD7153E wds:Q58009586-500FC8E4-CB67-490E-8DF8-DA3976F4DAE5 wds:Q58009586-512BDA8C-26D4-4D97-A54C-6B2D61EE7E07 wds:Q58009586-52FE54E1-B346-467C-B926-19DD83ACC9C5 wds:Q58009586-53F92838-4004-4F3E-B3F1-58520888643D wds:Q58009586-59667B51-F43A-446B-A41C-D427C282869A wds:Q58009586-5C5C38E6-7AC4-4559-AE98-33F28D3C406A wds:Q58009586-5E4A6B98-23BC-4C3F-91CD-268DB8F7A775 wds:Q58009586-68A7307D-8285-460E-A2D4-50C6D4D66E4A wds:Q58009586-68B8D588-633C-43FC-ABA0-7AFB826BBBCE wds:Q58009586-7710436F-F2AC-4191-A3D4-7F54C3602718 wds:Q58009586-79863ABB-5B9F-49C1-9D2A-5B6D9BF74075 wds:Q58009586-7F2CCA9B-B5C5-4FCD-8B92-C763B3ADEEEF wds:Q58009586-8794E101-E1F6-4901-BC5E-7AABF2C3FEC1 wds:Q58009586-8BD39FE9-EAEE-4070-A2C1-6A17DE1ADE2A wds:Q58009586-9FC373B8-EC29-4044-8D36-776B530A5FB0 wds:Q58009586-A1597095-D62F-48C5-BAF6-D8E19A360641 wds:Q58009586-A4ED0A20-C7C5-4545-B66D-4FC7FDF99067 wds:Q58009586-A5055931-9D38-4DF3-9729-11F8F5A0B07B wds:Q58009586-A58E7A7C-B25E-4B2B-AF63-E79D5F995D49 wds:Q58009586-A67991C4-8C7F-4A18-A134-2FC30CED8D94 wds:Q58009586-B3856F51-E3A6-413B-93A7-7AC2FC8EDEB5 wds:Q58009586-CB8353E3-0A2B-4AF9-ACEC-F2EC0CA87CB1 wds:Q58009586-CFD764A0-5225-4AE5-8193-9C966BC4EEBD wds:Q58009586-D1053D2C-7797-484A-B0D9-E4BC9A2DE487 wds:Q58009586-D2A59A4E-BEDA-4DB7-82EB-6E37032012B5 wds:Q58009586-DBA90D5E-EEEA-4107-9C95-D8A83487D1BD wds:Q58009586-E2793B56-70A6-4F0B-BABA-91AAAF5D5987 wds:Q58009586-E676633D-FE18-487E-AD39-84E6AE368134 wds:Q58009586-E90D3364-9896-4435-BA3D-EF57C4495F07 wds:Q58009586-E9229442-253D-4E80-A62B-E755D57B1FD7
cites work	Theoretical bioinorganic chemistry: the electronic structure makes a difference Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. The ORCA program system Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8Series: [Fe(NO)(cyclam-ac)]2+/+/0 Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Density-functional thermochemistry. III. The role of exact exchange Crystal structure of nitric oxide reductase from denitrifying fungus Fusarium oxysporum PRODRG: a tool for high-throughput crystallography of protein-ligand complexes COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Density-functional exchange-energy approximation with correct asymptotic behavior Nitric oxide reductase (P450nor) from Fusarium oxysporum Very fast prediction and rationalization of pKa values for protein-ligand complexes Very fast empirical prediction and rationalization of protein pKa values Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Spectroscopic and kinetic studies on reaction of cytochrome P450nor with nitric oxide. Implication for its nitric oxide reduction mechanism Structural evidence for direct hydride transfer from NADH to cytochrome P450nor Density-functional approximation for the correlation energy of the inhomogeneous electron gas Mutation effects of a conserved threonine (Thr243) of cytochrome P450nor on its structure and function Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches Fe-N-O structure and bonding in six-coordinate {FeNO}6 porphyrinates containing imidazole: implications for reactivity of coordinated NO. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations Principles of structure, bonding, and reactivity for metal nitrosyl complexes Reparameterization of hybrid functionals based on energy differences of states of different multiplicity Electronic structure of six-coordinate iron(III)-porphyrin NO adducts: the elusive iron(III)-NO(radical) state and its influence on the properties of these complexes Cytochrome P450cam and its complexes, Mo¨ssbauer parameters of the heme iron Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra Electronic structure and dynamics of nitrosyl porphyrins Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods Proton delivery in NO reduction by fungal nitric-oxide reductase. Cryogenic crystallography, spectroscopy, and kinetics of ferric-NO complexes of wild-type and mutant enzymes Isotope effects and intermediates in the reduction of NO by P450(NOR).

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