title: Thermo-mechanical stability and strength of peptide nanostructures from molecular dynamics: self-assembled cyclic peptide nanotubes.
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.
authors.affiliation: Department of Chemical Engineering, Texas A&M University, College Station, TX 77843-3122, USA.
authors.forename: Jennifer A Carvajal
authors.initials: JA
authors.lastname: Diaz
authors.forename: Tahir
authors.initials: T
authors.lastname: Cağin
mesh_terms: D004548:Elasticity; D056004:Molecular Dynamics Simulation; D043942:Nanotubes / Q000737:chemistry*; D010456:Peptides, Cyclic / Q000737:chemistry*; D013314:Stress, Mechanical; D013816:Thermodynamics
chemical_list: D010456:Peptides, Cyclic