ISSN:
1573-4900
Keywords:
Molecular dynamics
;
Microperoxidase
;
Conformational calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00701678
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