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Marti, M.A.; Crespo, A.; Capece, L.; Boechi, L.; Bikiel, D.E.; Scherlis, D.A.; Estrin, D.A. "Dioxygen affinity in heme proteins investigated by computer simulation" (2006) Journal of Inorganic Biochemistry. 100(4):761-770
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Abstract:

We present an investigation of the molecular basis of the modulation of oxygen affinity in heme proteins using computer simulation. QM-MM calculations are applied to explore distal and proximal effects on O2 binding to the heme, while classical molecular dynamics simulations are employed to investigate ligand migration across the polypeptide to the active site. Trends in binding energies and in the kinetic constants are illustrated through a number of selected examples highlighting the virtues and the limitations of the applied methodologies. These examples cover a wide range of O2-affinities, and include: the truncated-N and truncated-O hemoglobins from Mycobacterium tuberculosis, the mammalian muscular O2 storage protein: myoglobin, the hemoglobin from the parasitic nematode Ascaris lumbricoides, the oxygen transporter in the root of leguminous plants: leghemoglobin, the Cerebratulus lacteus nerve tissue hemoglobin, and the Alcaligenes xyloxidans cytochrome c′. © 2005 Elsevier Inc. All rights reserved.

Registro:

Documento: Artículo
Título:Dioxygen affinity in heme proteins investigated by computer simulation
Autor:Marti, M.A.; Crespo, A.; Capece, L.; Boechi, L.; Bikiel, D.E.; Scherlis, D.A.; Estrin, D.A.
Filiación:Departamento de Química Inorgánica, Analítica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 2, Buenos Aires, C1428EHA, Argentina
Palabras clave:DFT; Heme protein; Molecular dynamics; Oxygen binding; QM-MM; cytochrome c; hemoglobin; hemoprotein; myoglobin; nitrogen; oxygen; polypeptide; Achromobacter xylosoxidans; Ascaris lumbricoides; binding affinity; calculation; computer simulation; energy; kinetics; legume; methodology; migration; molecular dynamics; Mycobacterium tuberculosis; nematode; nervous tissue; nonhuman; oxygen transport; plant root; quantum mechanics; review; Animals; Binding Sites; Computer Simulation; Hemeproteins; Hemoglobins; Humans; Kinetics; Ligands; Models, Molecular; Myoglobin; Oxygen; Quantum Theory; Achromobacter xylosoxidans; Alcaligenes; Ascaris lumbricoides; Cerebratulus lacteus; Fabaceae; Mammalia; Mycobacterium tuberculosis
Año:2006
Volumen:100
Número:4
Página de inicio:761
Página de fin:770
DOI: http://dx.doi.org/10.1016/j.jinorgbio.2005.12.009
Título revista:Journal of Inorganic Biochemistry
Título revista abreviado:J. Inorg. Biochem.
ISSN:01620134
CODEN:JIBID
CAS:cytochrome c, 9007-43-6, 9064-84-0; hemoglobin, 9008-02-0; nitrogen, 7727-37-9; oxygen, 7782-44-7; Hemeproteins; Hemoglobins; Ligands; Myoglobin; Oxygen, 7782-44-7
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01620134_v100_n4_p761_Marti

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Citas:

---------- APA ----------
Marti, M.A., Crespo, A., Capece, L., Boechi, L., Bikiel, D.E., Scherlis, D.A. & Estrin, D.A. (2006) . Dioxygen affinity in heme proteins investigated by computer simulation. Journal of Inorganic Biochemistry, 100(4), 761-770.
http://dx.doi.org/10.1016/j.jinorgbio.2005.12.009
---------- CHICAGO ----------
Marti, M.A., Crespo, A., Capece, L., Boechi, L., Bikiel, D.E., Scherlis, D.A., et al. "Dioxygen affinity in heme proteins investigated by computer simulation" . Journal of Inorganic Biochemistry 100, no. 4 (2006) : 761-770.
http://dx.doi.org/10.1016/j.jinorgbio.2005.12.009
---------- MLA ----------
Marti, M.A., Crespo, A., Capece, L., Boechi, L., Bikiel, D.E., Scherlis, D.A., et al. "Dioxygen affinity in heme proteins investigated by computer simulation" . Journal of Inorganic Biochemistry, vol. 100, no. 4, 2006, pp. 761-770.
http://dx.doi.org/10.1016/j.jinorgbio.2005.12.009
---------- VANCOUVER ----------
Marti, M.A., Crespo, A., Capece, L., Boechi, L., Bikiel, D.E., Scherlis, D.A., et al. Dioxygen affinity in heme proteins investigated by computer simulation. J. Inorg. Biochem. 2006;100(4):761-770.
http://dx.doi.org/10.1016/j.jinorgbio.2005.12.009