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

Nanotechnology. 2010 Mar 19;21(11):115703. doi: 10.1088/0957-4484/21/11/115703. Epub 2010 Feb 22.

Abstract

Peptide nanostructures present a wide range of opportunities for applications in biomedicine and bionanotechnology; hence experimental and theoretical studies aiming at determination of thermo-mechanical stability of peptide-based nanostructures are critical for the design and development of their technological applications. Here, we present a homogeneous deformation method combined with the finite elasticity theory and molecular dynamics simulations (MD) for the calculation of second-order anisotropic elastic constants for a membrane model made up of self-assembled cyclic peptide nanotubes. We have computed the values of all anisotropic elastic constants at 300 K. The value of the engineering Young's modulus (in the z direction) is 19.6 GPa. We observed a yield behavior in the z 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.

MeSH terms

  • Elasticity
  • Molecular Dynamics Simulation
  • Nanotubes / chemistry*
  • Peptides, Cyclic / chemistry*
  • Stress, Mechanical
  • Thermodynamics

Substances

  • Peptides, Cyclic