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Foreword

Gernot Frenking,  Max C. Holthausen, 
  • Pages: 1221-1222
  • First Published: 09 June 2006
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Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site

Carmen Herrmann,  Lian Yu,  Markus Reiher, 
  • Pages: 1223-1239
  • First Published: 09 June 2006
Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site

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

Guillermina Estiu,  Dimas Suárez,  Kenneth M. Merz Jr, 
  • Pages: 1240-1262
  • First Published: 13 June 2006
Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases

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

Mihail Atanasov,  Peter Comba,  Bodo Martin,  Vera Müller,  Gopalan Rajaraman,  Heidi Rohwer,  Steffen Wunderlich, 
  • Pages: 1263-1277
  • First Published: 19 June 2006
DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy

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

Felix Studt,  Felix Tuczek, 
  • Pages: 1278-1291
  • First Published: 19 June 2006
Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem

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

Wen-Ge Han,  Tiqing Liu,  Timothy Lovell,  Louis Noodleman, 
  • Pages: 1292-1306
  • First Published: 19 June 2006
DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase

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

Jonathan P. McNamara,  Mahesh Sundararajan,  Ian H. Hillier,  Jun Ge,  Andrew Campbell,  Claudio Morgado, 
  • Pages: 1307-1323
  • First Published: 19 June 2006
Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

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

Ahmet Altun,  Sason Shaik,  Walter Thiel, 
  • Pages: 1324-1337
  • First Published: 20 June 2006
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)

Nicolai Lehnert,  V. K. K. Praneeth,  Florian Paulat, 
  • Pages: 1338-1351
  • First Published: 20 June 2006
Electronic structure of iron(II)–porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor)

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

Jeremy N. Harvey,  Christine M. Bathelt,  Adrian J. Mulholland, 
  • Pages: 1352-1362
  • First Published: 20 June 2006
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase

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

Hiroyuki Nakashima,  Jun-ya Hasegawa,  Hiroshi Nakatsuji, 
  • Pages: 1363-1372
  • First Published: 20 June 2006
On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes

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

Margareta R. A. Blomberg,  Per E. M. Siegbahn, 
  • Pages: 1373-1384
  • First Published: 20 June 2006
Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochrome c oxidase, a particularly challenging case

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

Robert K. Szilagyi,  Mark A. Winslow, 
  • Pages: 1385-1397
  • First Published: 20 June 2006
On the accuracy of density functional theory for iron—sulfur clusters

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

Lubomír Rulíšek,  Kasper P. Jensen,  Kristoffer Lundgren,  Ulf Ryde, 
  • Pages: 1398-1414
  • First Published: 26 June 2006
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations

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Metal–thiolate bonds in bioinorganic chemistry

Edward I. Solomon,  Serge I. Gorelsky,  Abhishek Dey, 
  • Pages: 1415-1428
  • First Published: 28 June 2006
Metal–thiolate bonds in bioinorganic chemistry

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Performance of DFT in modeling electronic and structural properties of cobalamins

Jadwiga Kuta,  Seguei Patchkovskii,  Marek Z. Zgierski,  Pawel M. Kozlowski, 
  • Pages: 1429-1437
  • First Published: 28 June 2006
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

Rajeev Prabhakar,  Keiji Morokuma,  Djamaladdin G. Musaev, 
  • Pages: 1438-1445
  • First Published: 28 June 2006
A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction

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

Jean-Didier Maréchal,  Feliu Maseras,  Agustí Lledós,  Liliane Mouawad,  David Perahia, 
  • Pages: 1446-1453
  • First Published: 28 June 2006
A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin

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

Jesse W. Tye,  Marcetta Y. Darensbourg,  Michael B. Hall, 
  • Pages: 1454-1462
  • First Published: 28 June 2006
Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site

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

Sebastian Sinnecker,  Frank Neese, 
  • Pages: 1463-1475
  • First Published: 28 June 2006
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study