Journal of Computational Chemistry

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Special Issue: Theoretical Bioinorganic Chemistry

September 2006

Volume 27, Issue 12

Pages 1221–1475

Issue edited by: Gernot Frenking, Max Holthausen

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      Foreword (pages 1221–1222)

      Gernot Frenking and Max C. Holthausen

      Version of Record online: 9 JUN 2006 | DOI: 10.1002/jcc.20445

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      Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases (pages 1240–1262)

      Guillermina Estiu, Dimas Suárez and Kenneth M. Merz

      Version of Record online: 13 JUN 2006 | DOI: 10.1002/jcc.20411

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    4. DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy (pages 1263–1277)

      Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman, Heidi Rohwer and Steffen Wunderlich

      Version of Record online: 19 JUN 2006 | DOI: 10.1002/jcc.20412

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      Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules? (pages 1307–1323)

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

      Version of Record online: 19 JUN 2006 | DOI: 10.1002/jcc.20403

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      On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes (pages 1363–1372)

      Hiroyuki Nakashima, Jun-ya Hasegawa and Hiroshi Nakatsuji

      Version of Record online: 20 JUN 2006 | DOI: 10.1002/jcc.20447

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    12. The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations (pages 1398–1414)

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

      Version of Record online: 26 JUN 2006 | DOI: 10.1002/jcc.20450

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      Metal–thiolate bonds in bioinorganic chemistry (pages 1415–1428)

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

      Version of Record online: 28 JUN 2006 | DOI: 10.1002/jcc.20451

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      Performance of DFT in modeling electronic and structural properties of cobalamins (pages 1429–1437)

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

      Version of Record online: 28 JUN 2006 | DOI: 10.1002/jcc.20454

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      A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin (pages 1446–1453)

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

      Version of Record online: 28 JUN 2006 | DOI: 10.1002/jcc.20427

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