Mesoscopic model for mechanical characterization of biological protein materials

Gwonchan Yoon, Hyeong Jin Park, Sungsoo Na, Kilho Eom

    Research output: Contribution to journalArticlepeer-review

    26 Citations (Scopus)

    Abstract

    Mechanical characterization of protein molecules has played a role on gaining insight into the biological functions of proteins, because 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 Cx 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 with 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) enhance the mechanical resilience of protein materials.

    Original languageEnglish
    Pages (from-to)873-880
    Number of pages8
    JournalJournal of Computational Chemistry
    Volume30
    Issue number6
    DOIs
    Publication statusPublished - 2009 Apr 30

    Keywords

    • Go model
    • Mechanical property
    • Protein crystal
    • Virial stress
    • Young's modulus

    ASJC Scopus subject areas

    • General Chemistry
    • Computational Mathematics

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