Structural dynamics of peptide nanotube and their conformational implication investigation by molecular modeling, molecular mechanics and molecular dynamics. (2021)

• Record Type: Journal Article
• Authors: Yadav, Rajat; Sharma, Aman
• Is Part Of: Materials today. Volume 45:Part 2(2021)
• Page Start: 2934
• Page End: 2937
• Publication Date: 2021
• Subjects: Cyclic peptide -- Nanotube -- Self-assembly -- Molecular modeling -- Molecular dynamics; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.11.942
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: 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; β-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.