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Issue 40, 2006
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Study of conformational properties of a biologically active peptide of fibronectin by circular dichroism, NMR and molecular dynamics simulation

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Abstract

Circular dichroism (CD), and NMR spectra have been recorded and molecular dynamics (MD) simulations have been performed in water and watertrifluoroethanol (TFE) mixed solvent for a synthetic biologically active 13-amino-acid fragment of human fibronectin and two related peptides. The CD results are interpreted on the basis of statistical analyses of MD trajectories and of ensuing calculations of CD spectra based on Schellman’s matrix method. It is observed that the peptide conformation is quite variable in water and loses its mobility with the addition of TFE. 1H-NOE data were found to be consistent with the most abundant calculated conformation.

Graphical abstract: Study of conformational properties of a biologically active peptide of fibronectin by circular dichroism, NMR and molecular dynamics simulation

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Publication details

The article was received on 04 Apr 2006, accepted on 04 Sep 2006 and first published on 19 Sep 2006


Article type: Paper
DOI: 10.1039/B604807B
Citation: Phys. Chem. Chem. Phys., 2006,8, 4668-4677

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    Study of conformational properties of a biologically active peptide of fibronectin by circular dichroism, NMR and molecular dynamics simulation

    S. Abbate, S. Barlati, M. Colombi, S. L. Fornili, P. Francescato, F. Gangemi, F. Lebon, G. Longhi, P. Manitto, T. Recca, G. Speranza and N. Zoppi, Phys. Chem. Chem. Phys., 2006, 8, 4668
    DOI: 10.1039/B604807B

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