Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 30, Issue 6, Pages 873-880Publisher
WILEY
DOI: 10.1002/jcc.21107
Keywords
mechanical property; protein crystal; Go model; virial stress; Young's modulus
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Funding
- National Research Foundation of Korea [2007-0053178, 과C6A1802] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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 C-alpha 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. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 873-880, 2009
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