Structural dynamics of peptide nanotube and their conformational implication investigation by molecular modeling, molecular mechanics and molecular dynamics

Nanotubes are introduced into lipid bilayer resulting from the self-assembly of cyclic peptides formed by six a-amino acids. The insertion of peptide nanotubes into lipid bilayers modulates the cell wall's permeability qualities and thus confers potential bacteriocidal capacity. Relation of a peptide nanotube developed by cyclic hexapeptides, cyclo (KKLWLW) subunits, organized in an anti parallel; b-sheet like network joined in a hydrated dipalmitoylphosphatidylcholine bilayer surface was investigated using Schrodinger software in a molecular dynamics trajectory of 4-ns. Peptide nanotubes that results from the self-assembly of cyclic peptides having alternated D-L-a-amino acids, via an intermolecular hydrogen bond network, give a wide variety of biologically important structural and functional capabilities. (c) 2021 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Advances in Materials Research-2019.