Structure and dynamics of the homologous series of alanine peptides: a joint molecular dynamics/NMR study

…, PH Nguyen, G Stock, H Schwalbe

文献索引：Graf, Juergen; Nguyen, Phuong H.; Stock, Gerhard; Schwalbe, Harald Journal of the American Chemical Society, 2007 , vol. 129, # 5 p. 1179 - 1189

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被引用次数: 217

摘要

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< 5%. Trialanine samples ...