Molecular Dynamics Simulations on the Behaviors of Hydrophilic/Hydrophobic Cyclic Peptide Nanotubes at the Water/Hexane Interface

2017 ◽  
Vol 121 (37) ◽  
pp. 6863-6873 ◽  
Author(s):  
Huifang Lin ◽  
Jianfen Fan ◽  
Peipei Weng ◽  
Xialan Si ◽  
Xin Zhao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cyclic Peptide ◽  
Peptide Nanotubes ◽  
Dynamics Simulations ◽  
Cyclic Peptide Nanotubes

Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes

2015 ◽  
Vol 17 (43) ◽  
pp. 28586-28601 ◽  
Author(s):  
Martín Calvelo ◽  
Saulo Vázquez ◽  
Rebeca García-Fandiño
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Peptide Nanotubes ◽  
Self Assembling ◽  
Self Assembled ◽  
Dynamics Simulations

Internally functionalized peptide nanotubes composed of α- and γ-amino acids self assembled in lipid bilayers are studied using Molecular Dynamics simulations, projecting a promising future for their use as biomimetic channels when properly innerderivatized.

scholarly journals Transmembrane Self-Assembled Cyclic Peptide Nanotubes Based on α‐Residues and Cyclic δ‐Amino Acids: A Computational Study

2021 ◽  
Vol 9 ◽  
Author(s):  
Alexandre Blanco-González ◽  
Martín Calvelo ◽  
Pablo F. Garrido ◽  
Manuel Amorín ◽  
Juan R. Granja ◽  
...  
Keyword(s):  
Amino Acids ◽  
Cyclic Peptides ◽  
Cyclic Peptide ◽  
Computational Study ◽  
Peptide Nanotubes ◽  
Peptide Motifs ◽  
Self Assembling ◽  
Transmembrane Channels ◽  
Dynamics Simulations ◽  
Cyclic Peptide Nanotubes

Self-assembling cyclic peptide nanotubes have been shown to function as synthetic, integral transmembrane channels. The combination of natural and nonnatural aminoacids in the sequence of cyclic peptides enables the control not only of their outer surface but also of the inner cavity behavior and properties, affecting, for instance, their permeability to different molecules including water and ions. Here, a thorough computational study on a new class of self-assembling peptide motifs, in which δ-aminocycloalkanecarboxylic acids are alternated with natural α-amino acids, is presented. The presence of synthetic δ-residues creates hydrophobic regions in these α,δ-SCPNs, which makes them especially attractive for their potential implementation in the design of new drug or diagnostic agent carrier systems. Using molecular dynamics simulations, the behavior of water molecules, different ions (Li+, Na+, K+, Cs+, and Ca2+), and their correspondent counter Cl− anions is extensively investigated in the nanoconfined environment. The structure and dynamics are mutually combined in a diving immersion inside these transmembrane channels to discover a fascinating submarine nanoworld where star-shaped water channels guide the passage of cations and anions therethrough.

Sign in / Sign up

Export Citation Format

Share Document