Kazumasa Takechi

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We have computationally studied the energetics and electronic structures of a chelate system where the guest cation is a transition metal (TM) and the host ligand is a peptide nanoring (PNR). The trapping of a TM cation by a cyclic peptide skeleton is primarily caused by the electrostatic interaction. The exchange interaction plays a secondary role in(More)
Conformational transitions of cyclic D,L-hexapeptides have been studied by first-principles calculations. Geometry optimizations for 20 types of homoresidue cyclic D,L-hexapeptide revealed that the cyclic peptides have two types of energetically stable backbone (extended (E) and bound (B) types); and for each type, the amino acid side chains have two(More)
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