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(2006, September) Journal of Computational Chemistry Vol. 27 (12) Wiley

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JournalJournal of Computational Chemistry
Year2006 (September)Volume27
Issue<   12   >
PublisherWiley
Mindat Ref. ID3148552Long-form Identifiermindat:1:5:3148552:8
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Full Reference(2006, September) Journal of Computational Chemistry Vol. 27 (12) Wiley
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Contains

(2006) Journal of Computational Chemistry, 27 (12). Wiley. doi:10.1002/jcc.v27:12
Frenking, Gernot, Holthausen, Max C. (2006) Foreword. Journal of Computational Chemistry, 27 (12). 1221-1222 doi:10.1002/jcc.20445
Herrmann, Carmen, Yu, Lian, Reiher, Markus (2006) Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. Journal of Computational Chemistry, 27 (12). 1223-1239 doi:10.1002/jcc.20409
Estiu, Guillermina, Suárez, Dimas, Merz, Kenneth M. (2006) Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases. Journal of Computational Chemistry, 27 (12). 1240-1262 doi:10.1002/jcc.20411
Atanasov, Mihail, Comba, Peter, Martin, Bodo, MĂĽller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen (2006) DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. Journal of Computational Chemistry, 27 (12). 1263-1277 doi:10.1002/jcc.20412
Studt, Felix, Tuczek, Felix (2006) Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem. Journal of Computational Chemistry, 27 (12). 1278-1291 doi:10.1002/jcc.20413
Han, Wen-Ge, Liu, Tiqing, Lovell, Timothy, Noodleman, Louis (2006) DFT calculations of57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase. Journal of Computational Chemistry, 27 (12). 1292-1306 doi:10.1002/jcc.20402
McNamara, Jonathan P., Sundararajan, Mahesh, Hillier, Ian H., Ge, Jun, Campbell, Andrew, Morgado, Claudio (2006) Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?. Journal of Computational Chemistry, 27 (12). 1307-1323 doi:10.1002/jcc.20403
Altun, Ahmet, Shaik, Sason, Thiel, Walter (2006) Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry, 27 (12). 1324-1337 doi:10.1002/jcc.20398
Lehnert, Nicolai, Praneeth, V. K. K., Paulat, Florian (2006) Electronic structure of iron(II)-porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor). Journal of Computational Chemistry, 27 (12). 1338-1351 doi:10.1002/jcc.20400
Harvey, Jeremy N., Bathelt, Christine M., Mulholland, Adrian J. (2006) QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase. Journal of Computational Chemistry, 27 (12). 1352-1362 doi:10.1002/jcc.20446
Nakashima, Hiroyuki, Hasegawa, Jun-ya, Nakatsuji, Hiroshi (2006) On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes. Journal of Computational Chemistry, 27 (12). 1363-1372 doi:10.1002/jcc.20447
Blomberg, Margareta R. A., Siegbahn, Per E. M. (2006) Quantum chemistry applied to the mechanisms of transition metal containing enzymes—Cytochromec oxidase, a particularly challenging case. Journal of Computational Chemistry, 27 (12). 1373-1384 doi:10.1002/jcc.20448
Szilagyi, Robert K., Winslow, Mark A. (2006) On the accuracy of density functional theory for iron—sulfur clusters. Journal of Computational Chemistry, 27 (12). 1385-1397 doi:10.1002/jcc.20449
RulĂ­sĚŚek, LubomĂ­r, Jensen, Kasper P., Lundgren, Kristoffer, Ryde, Ulf (2006) The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations. Journal of Computational Chemistry, 27 (12). 1398-1414 doi:10.1002/jcc.20450
Solomon, Edward I., Gorelsky, Serge I., Dey, Abhishek (2006) Metal–thiolate bonds in bioinorganic chemistry. Journal of Computational Chemistry, 27 (12). 1415-1428 doi:10.1002/jcc.20451
Kuta, Jadwiga, Patchkovskii, Seguei, Zgierski, Marek Z., Kozlowski, Pawel M. (2006) Performance of DFT in modeling electronic and structural properties of cobalamins. Journal of Computational Chemistry, 27 (12). 1429-1437 doi:10.1002/jcc.20454
Prabhakar, Rajeev, Morokuma, Keiji, Musaev, Djamaladdin G. (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. Journal of Computational Chemistry, 27 (12). 1438-1445 doi:10.1002/jcc.20455
Maréchal, Jean-Didier, Maseras, Feliu, Lledós, Agustí, Mouawad, Liliane, Perahia, David (2006) A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin. Journal of Computational Chemistry, 27 (12). 1446-1453 doi:10.1002/jcc.20427
Tye, Jesse W., Darensbourg, Marcetta Y., Hall, Michael B. (2006) Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site. Journal of Computational Chemistry, 27 (12). 1454-1462 doi:10.1002/jcc.20456
Sinnecker, Sebastian, Neese, Frank (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. Journal of Computational Chemistry, 27 (12). 1463-1475 doi:10.1002/jcc.20426

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