Mesoscopic model for mechanical characterization of protein materials

Kilho Eom's picture

We consider the mesoscopic model of protein materials composed of protein crystals with given space group for understanding the mechanical properties of protein materials with respect to their structures. This preprint was accepted for publication at Journal of Computational Chemistry.

Mechanical characterization of protein molecules has played a role on gaining insight into the biological functions of proteins, since some proteins perform the mechanical function. Here, we present the mesoscopic model of biological protein materials composed of protein crystals prescribed by Go potential for characterization of elastic behavior of protein materials. Specifically, we consider the representative volume element (RVE) containing the protein crystals represented by alpha-carbon atoms, prescribed by Go potential, with application of constant normal strain to RVE. The stress-strain relationship computed from virial stress theory provides the nonlinear elastic behavior of protein materials and their mechanical properties such as Young's modulus, quantitatively and/or qualitatively comparable to mechanical properties of biological protein materials obtained from experiments and/or atomistic simulations. Further, we discuss the role of native topology on the mechanical properties of protein crystals. It is shown that parallel strands (hydrogen bonds in parallel) enhances the mechanical resilience of protein materials.

Manuscript_JCC_final.pdf483.48 KB