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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
Year: 2015
Abstract:
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
Year: 2017
Abstract:
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
Year: 2017
Abstract:
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...