Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 12

Results: 20

Foreword.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1221, doi. 10.1002/jcc.20445

By:

Frenking, Gernot;
Holthausen, Max C.

Publication type:

Article

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1292, doi. 10.1002/jcc.20402

By:

Wen-Ge Han;
Tiqing Liu;
Lovell, Timothy;
Noodleman, Louis

Publication type:

Article

Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1278, doi. 10.1002/jcc.20413

By:

Studt, Felix;
Tuczek, Felix

Publication type:

Article

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1223, doi. 10.1002/jcc.20409

By:

Herrmann, Carmen;
Lian Yu;
Reiher, Markus

Publication type:

Article

A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1446, doi. 10.1002/jcc.20427

By:

Maréchal, Jean-Didier;
Maseras, Feliu;
Lledós, Agustí;
Mouawad, Liliane;
Perahia, David

Publication type:

Article

Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1240, doi. 10.1002/jcc.20411

By:

Estiu, Guillermina;
Suárez, Dimas;
Merz Jr., Kenneth M.

Publication type:

Article

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1307, doi. 10.1002/jcc.20403

By:

McNamara, Jonathan P.;
Sundararajan, Mahesh;
Hillier, Ian H.;
Jun Ge;
Campbell, Andrew;
Morgado, Claudio

Publication type:

Article

DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1263, doi. 10.1002/jcc.20412

By:

Atanasov, Mihail;
Comba, Peter;
Martin, Bodo;
Müller, Vera;
Rajamaran, Gopalan;
Rohwer, Heidi;
Wunderlich, Steffen

Publication type:

Article

QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1352, doi. 10.1002/jcc.20446

By:

Harvey, Jeremy N.;
Bathelt, Christine M.;
Mulholland, Adrian J.

Publication type:

Article

On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1363, doi. 10.1002/jcc.20447

By:

Nakashima, Hiroyuki;
Hasegawa, Jun-Ya;
Nakatsuji, Hiroshi

Publication type:

Article

Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochrome c oxidase, a particularly challenging case.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1373, doi. 10.1002/jcc.20448

By:

Blomberg, Margareta R. A.;
Siegbahn, Per E. M.

Publication type:

Article

On the accuracy of density functional theory for iron—sulfur clusters.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1385, doi. 10.1002/jcc.20449

By:

Szilagyi, Robert K.;
Winslow, Mark A.

Publication type:

Article

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1324, doi. 10.1002/jcc.20398

By:

Altun, Ahmet;
Shaik, Sason;
Thiel, Walter

Publication type:

Article

Electronic structure of iron(II)–porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor).

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1338, doi. 10.1002/jcc.20400

By:

Lehnert, Nicolai;
Praneeth, V. K. K.;
Paulat, Florian

Publication type:

Article

The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1398, doi. 10.1002/jcc.20450

By:

Rulíšek, Lubomír;
Jensen, Kasper P.;
Lundgren, Kristoffer;
Ryde, Ulf

Publication type:

Article

Metal–thiolate bonds in bioinorganic chemistry.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1415, doi. 10.1002/jcc.20451

By:

Solomon, Edward I.;
Gorelsky, Serge I.;
Dey, Abhishek

Publication type:

Article

Performance of DFT in modeling electronic and structural properties of cobalamins.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1429, doi. 10.1002/jcc.20454

By:

Kuta, Jadwiga;
Patchkovskii, Seguei;
Zgierski, Marek Z.;
Kozlowski, Pawel M.

Publication type:

Article

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1438, doi. 10.1002/jcc.20455

By:

Prabhakar, Rajeev;
Morokuma, Keiji;
Musaev, Djamaladdin G.

Publication type:

Article

Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1454, doi. 10.1002/jcc.20456

By:

Tye, Jesse W.;
Darensbourg, Marcetta Y.;
Hall, Michael B.

Publication type:

Article

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1463, doi. 10.1002/jcc.20426

By:

Sinnecker, Sebastian;
Neese, Frank

Publication type:

Article

Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 12

Foreword.

DFT calculations of <sup>57</sup>Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase.

Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem.

Spin states in polynuclear clusters: The [Fe<sub>2</sub>O<sub>2</sub>] core of the methane monooxygenase active site.

A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin.

Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases.

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy.

QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.

On the O<sub>2</sub> binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes.

Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochrome c oxidase, a particularly challenging case.

On the accuracy of density functional theory for iron—sulfur clusters.

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.

Electronic structure of iron(II)–porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor).

The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations.

Metal–thiolate bonds in bioinorganic chemistry.

Performance of DFT in modeling electronic and structural properties of cobalamins.

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction.

Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site.

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.