Three types of the cyclic peptides constructed of four sequences of glycine (CP1) and
alanine (CP2) and two sequences of glycine-valine molecules (CP3) have been employed …

The interaction of alkaline earth metal cations including Be2+, Mg2+, Ca2+, Sr2+ and Ba2+
with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was …

Theoretical studies, including quantum chemistry (QM) calculations and 25 ns molecular
dynamic (MD) simulations, were performed on two types of hybrid cyclic nanopeptides …

A density functional theory based on interaction of alkali metal cations (Li+, Na+, K+, Rb+
and Cs+) with cyclic peptides constructed from 3 or 4 alanine molecule (CyAla3 and …

The interaction of monovalent metal ions with cyclo [(1R, 3S)-γ-Acc-Gly] 3 hexapeptide
((TAG) 3) is studied using density functional theory calculations. The (TAG) 3 and its Li+ …

An automated conformational search method was employed to efficiently determine the
stable conformers and weak hydrogen bonds of a flexible tripeptide coordinated with a …

The lone pair electrons of nitrogen in imidazole ring enable His residue served as an anchor
to bind metal ion or as a connector to regulate peptide-metal ions self-assembly. In this …

Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions
(Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) in aqueous solutions have been carried out to …

Molecular dynamic simulations were performed to investigate the stability of heterocyclic
peptide nanotubes composed of 1, 4-disubstituted-1, 2, 3-triazol ε-amino acid. 45 ns MD …

The interaction process between a series of cyclopeptide compounds cyclo (Gly) n (n= 4, 6,
8) and monovalent ions (Li+, Na+, K+, F−, Cl−, and Br−) was studied using theoretical …