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RISTheoretical Design of the Cyclic Lipopeptide Nanotube as a Molecular Channel in the Lipid Bilayer, Molecular Dynamics and Quantum Mechanics Approach
سال: 2015
خلاصه:
In this article, cyclic peptide (CP) with lipid substitutions were theoretically designed. Dynamical behavior of the CP dimers and cyclic peptide nanotube (CPNT) without lipid substitutions in the solution (water and ...
Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study
سال: 2017
خلاصه:
In this article, theoretical studies on the selective complexation of the halide ions (F-, Cl- and Br-) and ion pairs (Na+F-, Na+Cl- and Na+Br-) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed ...
Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study
سال: 2017
خلاصه:
Theoretical studies, including quantum chemistry (QM) calculations and 25 nsmolecular dynamic (MD) simulations, were performed on two types of hybrid cyclic nanopeptides (HCNPs) which are constructed of tren-capped cryptand (HCNP1) and 1...