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Scherlis, D.A.; Martí, M.A.; Ordejón, P.; Estrin, D.A. "Molecular relaxation and metalloenzyme active site modeling" (2002) Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology. 90(4-5):1529-1535
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Abstract:

Metalloenzymes represent a broad class of important biomolecules containing an essential metal ion cofactor in their catalytic active sites, forming biologic metal complexes that perform a wide range of important functions: activation of small molecules (O2, N2, H2, CO), atom transfer chemistry, and the control of oxidation equivalents. The structures of many metalloenzyme active sites have been defined by X-ray crystallography, revealing transition metal ions in unique low-symmetry environments. These bioinorganic complexes present significant challenges for computational studies aimed at going beyond crystal structures to develop a detailed understanding of the catalytic mechanisms. Considerable progress has been made in the theoretical characterization of these sites in recent years, supported by the availability of efficient computational tools, in particular density functional methods. However, the ultimate success of a theoretical model depends on a number of factors independent of the specific computational method used, including the quality of the initial structural data, the identification of important environmental perturbations and constraints, and experimental validation of theoretical predictions. We explore these issues in detail and illustrate the effects of molecular relaxation in calculations of two metalloenzymes, manganese superoxide dismutase and galactose oxidase. © 2002 Wiley Periodicals, Inc. Int. J. Quantum Chem. 90.

Registro:

Documento: Artículo
Título:Molecular relaxation and metalloenzyme active site modeling
Autor:Scherlis, D.A.; Martí, M.A.; Ordejón, P.; Estrin, D.A.
Ciudad:St. Augustine, FL
Filiación:Departamento de Quimica Inorganica, Analitica y Quimica-Fisica and INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria-Pab II, C1428EHA Buenos Aires, Argentina
Institut de Ciencia de Materials de Barcelona - CSIC, Campus de la U.A.B., 08193 Bellaterra, Barcelona, Spain
Palabras clave:Active site modeling; Galactose oxidase; Manganese superoxide dismutase; Metalloenzymes; Molecular relaxation; Catalysis; Crystal structure; Molecular structure; Oxidation; Metalloenzymes; Enzymes
Año:2002
Volumen:90
Número:4-5
Página de inicio:1529
Página de fin:1535
Título revista:Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v90_n4-5_p1529_Scherlis

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Citas:

---------- APA ----------
Scherlis, D.A., Martí, M.A., Ordejón, P. & Estrin, D.A. (2002) . Molecular relaxation and metalloenzyme active site modeling. Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology, 90(4-5), 1529-1535.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v90_n4-5_p1529_Scherlis [ ]
---------- CHICAGO ----------
Scherlis, D.A., Martí, M.A., Ordejón, P., Estrin, D.A. "Molecular relaxation and metalloenzyme active site modeling" . Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology 90, no. 4-5 (2002) : 1529-1535.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v90_n4-5_p1529_Scherlis [ ]
---------- MLA ----------
Scherlis, D.A., Martí, M.A., Ordejón, P., Estrin, D.A. "Molecular relaxation and metalloenzyme active site modeling" . Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology, vol. 90, no. 4-5, 2002, pp. 1529-1535.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v90_n4-5_p1529_Scherlis [ ]
---------- VANCOUVER ----------
Scherlis, D.A., Martí, M.A., Ordejón, P., Estrin, D.A. Molecular relaxation and metalloenzyme active site modeling. Int J Quantum Chem. 2002;90(4-5):1529-1535.
Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v90_n4-5_p1529_Scherlis [ ]