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Digitale Medien

Molecular dynamics study of a monomeric heme undecapeptide of cytochromec (1995)

Melchionna, Simone ; Barteri, Mario ; Ciccotti, Giovanni

Springer

Journal of computer-aided materials design 2 (1995), S. 9-22

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Details

ISSN: 1573-4900

Schlagwort(e): Molecular dynamics ; Microperoxidase ; Conformational calculations

Quelle: Springer Online Journal Archives 1860-2000

Thema: Maschinenbau

Notizen: Summary Molecular dynamics simulations were performed to predict the structure of the monomeric heme-containing peptide microperoxidase-11 (MP-11). The simulations were carried out both in vacuo and in water solvent, taking as starting coordinates those of the corresponding amino acid sequence in the crystal structure of cytochrome c, since the crystallographic structure of MP-11 is not known. The structural data, including the H-bond network, are reported and visualised with the aid of graphical tools. The structure predicted is consistent with what is known experimentally on MP-11. This agreement suggests that molecular dynamics simulations might be useful in the prediction of the catalytic activity or reactivity of microperoxidases.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00701678

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