Structural Aspects of Ca2+ Binding by Acyclic Peptides: Low-Energy Conformational Domains and Molecular Dynamics of N-acetyl-L-prolyl-D-alanyl-L-alanine-N'-methylamide

We have applied random-search, energy minimization and molecular dynamics simulations to investigate the structural aspects of the interaction of N-acetyl-L-prolyl-D-alanyl-L-alanine-N'-methylamide with Ca2+. Spectral data on related peptides had suggested that the beta-turn conformation might be a prerequisite for the binding of cation ion by such short linear peptides. In order to relate the conformational characteristics with the …