title: Study of conformational properties of a biologically active peptide of fibronectin by circular dichroism, NMR and molecular dynamics simulation.
abstract: Circular dichroism (CD), and NMR spectra have been recorded and molecular dynamics (MD) simulations have been performed in water and water-trifluoroethanol (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. (1)H-NOE data were found to be consistent with the most abundant calculated conformation.
authors.affiliation: Dipartimento di Scienze Biomediche e Biotecnologie, Università di Brescia, viale Europa 11, 25123 Brescia, Italy. abbate@med.unibs.it
authors.forename: Sergio
authors.initials: S
authors.lastname: Abbate
authors.forename: Sergio
authors.initials: S
authors.lastname: Barlati
authors.forename: Marina
authors.initials: M
authors.lastname: Colombi
authors.forename: Sandro L
authors.initials: SL
authors.lastname: Fornili
authors.forename: Pierangelo
authors.initials: P
authors.lastname: Francescato
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Gangemi
authors.forename: France
authors.initials: F
authors.lastname: Lebon
authors.forename: Giovanna
authors.initials: G
authors.lastname: Longhi
authors.forename: Paolo
authors.initials: P
authors.lastname: Manitto
authors.forename: Teresa
authors.initials: T
authors.lastname: Recca
authors.forename: Giovanna
authors.initials: G
authors.lastname: Speranza
authors.forename: Nicoletta
authors.initials: N
authors.lastname: Zoppi
mesh_terms: D002942:Circular Dichroism / Q000379:methods; D003198:Computer Simulation; D005353:Fibronectins / Q000737:chemistry*; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D010455:Peptides / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D005353:Fibronectins; D010455:Peptides; D014867:Water