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The complexes of Ag + with the peptides MetGly, ProGly, GlyPro, GlyHis and GlyProAla were investigated using hybrid density functional theory at the B3LYP/DZVP level. The silver ion binding free energies at 298K to each of these peptides was calculated to be 60.8, 52.0, 54.3, 71.2 and 63.3kcalmol −1 , respectively. Structural information and relative free energies are presented for...
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