Thermo-mechanical stability and strength of peptide nanostructures from moleculardynamics: self-assembled cyclic peptide nanotubes

Abstract

Peptide nanostructures present a wide range of opportunities for applications inbiomedicine and bionanotechnology; hence experimental and theoretical studies aiming atdetermination of thermo-mechanical stability of peptide-based nanostructuresare critical for the design and development of their technological applications.Here, we present a homogeneous deformation method combined with the finiteelasticity theory and molecular dynamics simulations (MD) for the calculation ofsecond-order anisotropic elastic constants for a membrane model made up ofself-assembled cyclic peptide nanotubes. We have computed the values of all anisotropicelastic constants at 300 K. The value of the engineering Young’s modulus (in thez direction) is 19.6 GPa. We observed a yield behavior in thez direction for a strain value of 6%. Furthermore, we also report calculated heat capacity,thermal expansion coefficient and isothermal compressibility of the system under study.