Published on Web 01/17/2007
Structure and Dynamics of the Homologous Series of Alanine Peptides: A Joint Molecular Dynamics/NMR Study Ju¨rgen Graf,† Phuong H. Nguyen,‡ Gerhard Stock,*,‡ and Harald Schwalbe*,† Contribution from the Institute of Organic Chemistry and Chemical Biology, Center for Biomolecular Magnetic Resonance, and Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe-UniVersity Frankfurt, Max-Von-Laue Strasse 7, D-60438 Frankfurt/Main, Germany Received August 19, 2006; E-mail:
[email protected];
[email protected] Abstract: The φ,ψ backbone angle distribution of small homopolymeric model peptides is investigated by a joint molecular dynamics (MD) simulation and heteronuclear NMR study. Combining the accuracy of the measured scalar coupling constants and the atomistic detail of the all-atom MD simulations with explicit solvent, the thermal populations of the peptide conformational states are determined with an uncertainty of
