Mesoscopic Model for Mechanical Characterization of Biological Protein Materials

Title
Mesoscopic Model for Mechanical Characterization of Biological Protein Materials
Authors
윤권찬박형진나성구엄길호
Keywords
mechanical property; protein crystal; Go model; virial stress; Young’s modulus
Issue Date
2009-04
Publisher
Journal of computational chemistry
Citation
VOL 30, NO 6, 873-880
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 Cα 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.
URI
http://pubs.kist.re.kr/handle/201004/37000
ISSN
0192-8651
Appears in Collections:
KIST Publication > Article
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