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253 related items for PubMed ID: 16851091

  • 1. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes.
    Altun A, Thiel W.
    J Phys Chem B; 2005 Jan 27; 109(3):1268-80. PubMed ID: 16851091
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  • 2. Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies.
    Zheng J, Altun A, Thiel W.
    J Comput Chem; 2007 Oct 27; 28(13):2147-58. PubMed ID: 17450550
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  • 3. Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.
    Schöneboom JC, Cohen S, Lin H, Shaik S, Thiel W.
    J Am Chem Soc; 2004 Mar 31; 126(12):4017-34. PubMed ID: 15038756
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  • 4. Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).
    Altun A, Kumar D, Neese F, Thiel W.
    J Phys Chem A; 2008 Dec 18; 112(50):12904-10. PubMed ID: 18543897
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  • 5. Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters.
    Schöneboom JC, Neese F, Thiel W.
    J Am Chem Soc; 2005 Apr 27; 127(16):5840-53. PubMed ID: 15839682
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  • 7. Electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s.
    Groenhof AR, Swart M, Ehlers AW, Lammertsma K.
    J Phys Chem A; 2005 Apr 21; 109(15):3411-7. PubMed ID: 16833677
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  • 8. Characterization of three members of the electron-transfer series [Fe(pda)2]n (n=2-, 1-, 0) by spectroscopy and density functional theoretical calculations [pda=redox non-innocent derivatives of N,N'-bis(pentafluorophenyl)-o-phenylenediamide(2-, 1.-, 0)].
    Khusniyarov MM, Bill E, Weyhermüller T, Bothe E, Harms K, Sundermeyer J, Wieghardt K.
    Chemistry; 2008 Apr 21; 14(25):7608-22. PubMed ID: 18601237
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  • 9. QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450(cam).
    Hirao H, Cho KB, Shaik S.
    J Biol Inorg Chem; 2008 May 21; 13(4):521-30. PubMed ID: 18196297
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  • 15. DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional.
    Conradie J, Ghosh A.
    J Phys Chem B; 2007 Nov 08; 111(44):12621-4. PubMed ID: 17935317
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  • 17. Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2'-bipyridine) complex.
    Lawson Daku LM, Vargas A, Hauser A, Fouqueau A, Casida ME.
    Chemphyschem; 2005 Jul 11; 6(7):1393-410. PubMed ID: 15968698
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  • 20. Structural characterization of n-butyl-isocyanide complexes of cytochromes P450nor and P450cam.
    Lee DS, Park SY, Yamane K, Obayashi E, Hori H, Shiro Y.
    Biochemistry; 2001 Mar 06; 40(9):2669-77. PubMed ID: 11258878
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