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Xenobiotica
the fate of foreign compounds in biological systems
Volume 28, 1998 - Issue 1
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Research Article

An ab initio approach to the understanding of cytochrome P450-ligand interactions

M. D. SEGALL Cavendish Laboratory (TCM), University of Cambridge,Cambridge CB3 0HE, UK OE Department of Medicine and Pharmacology,University of Shefield,Royal HallamshireHospital, Shefield S10 2JF, UK ML Laboratories plc, 60 London Road, St Albans AL1 1NG, UK
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M. C. PAYNE Cavendish Laboratory (TCM), University of Cambridge,Cambridge CB3 0HE, UK OE Department of Medicine and Pharmacology,University of Shefield,Royal HallamshireHospital, Shefield S10 2JF, UK ML Laboratories plc, 60 London Road, St Albans AL1 1NG, UK
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S. W. ELLIS Cavendish Laboratory (TCM), University of Cambridge,Cambridge CB3 0HE, UK OE Department of Medicine and Pharmacology,University of Shefield,Royal HallamshireHospital, Shefield S10 2JF, UK ML Laboratories plc, 60 London Road, St Albans AL1 1NG, UK
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G. T. TUCKER Cavendish Laboratory (TCM), University of Cambridge,Cambridge CB3 0HE, UK OE Department of Medicine and Pharmacology,University of Shefield,Royal HallamshireHospital, Shefield S10 2JF, UK ML Laboratories plc, 60 London Road, St Albans AL1 1NG, UK
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R. N. BOYES Cavendish Laboratory (TCM), University of Cambridge,Cambridge CB3 0HE, UK OE Department of Medicine and Pharmacology,University of Shefield,Royal HallamshireHospital, Shefield S10 2JF, UK ML Laboratories plc, 60 London Road, St Albans AL1 1NG, UK
Pages 15-19 | Published online: 22 Sep 2008

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M. D. SEGALL, M. C. PAYNE, S. W. ELLIS, G. T. TUCKER & P. J. EDDERSHAW. (1999) First principles investigation of singly reduced cytochrome P450. Xenobiotica 29:6, pages 561-571.
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Articles from other publishers (13)

Alfonso Pozzan. 2020. Quantum Mechanics in Drug Discovery. Quantum Mechanics in Drug Discovery 285 305 .
William Bains. 2006. Encyclopedia of Molecular Cell Biology and Molecular Medicine. Encyclopedia of Molecular Cell Biology and Molecular Medicine.
Patrik Rydberg, Emma Sigfridsson & Ulf Ryde. (2004) On the role of the axial ligand in heme proteins: a theoretical study. JBIC Journal of Biological Inorganic Chemistry 9:2, pages 203-223.
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Shahriar Haji-Momenian, Jayson M Rieger, Timothy L Macdonald & Milton L Brown. (2003) Comparative molecular field analysis and QSAR on substrates binding to cytochrome P450 2D6. Bioorganic & Medicinal Chemistry 11:24, pages 5545-5554.
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David FV Lewis. (2003) P450 structures and oxidative metabolismof xenobiotics. Pharmacogenomics 4:4, pages 387-395.
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James R. Reed & Paul F. Hollenberg. (2003) Comparison of substrate metabolism by cytochromes P450 2B1, 2B4, and 2B6: relationship of heme spin state, catalysis, and the effects of cytochrome b5. Journal of Inorganic Biochemistry 93:3-4, pages 152-160.
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Matthew D Segall. (2002) Applications of ab initio atomistic simulations to biology . Journal of Physics: Condensed Matter 14:11, pages 2957-2973.
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David Lewis. 2001. Guide to Cytochromes P450. Guide to Cytochromes P450 164 210 .
Paolo Carloni & Ursula Rothlisberger. 2001. Theoretical Biochemistry - Processes and Properties of Biological Systems. Theoretical Biochemistry - Processes and Properties of Biological Systems 215 251 .
Marialore Sulpizi & Paolo Carloni. (2000) Cation-π versus OH-π Interactions in Proteins:  A Density Functional Study. The Journal of Physical Chemistry B 104:43, pages 10087-10091.
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Gy�rgy M. Keser�, Istv�n Kolossv�ry & Istv�n Sz�kely. (1999) Inhibitors of cytochrome P450 catalyzed insecticide metabolism: A rational approach. International Journal of Quantum Chemistry 73:2, pages 123-135.
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Matthew D. SegallMike C. PayneWynne EllisGeoff T. TuckerNick Boyes. (1998) Evidence for Stabilization of the Low-Spin State of Cytochrome P450 Due to Shortening of the Proximal Heme Bond. Chemical Research in Toxicology 11:8, pages 962-966.
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M. D. Segall, M. C. Payne, S. W. Ellis, G. T. Tucker & R. N. Boyes. (1997) Ab initio molecular modeling in the study of drug metabolism. European Journal of Drug Metabolism and Pharmacokinetics 22:4, pages 283-289.
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