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    A Meshfree Method For Mechanics and Conformational Change of Proteins and Their Assemblies

    Ankush Aggarwal1, Jiun-Shyan Chen2, William S. Klug3

    CMES-Computer Modeling in Engineering & Sciences, Vol.98, No.1, pp. 69-99, 2014, DOI:10.3970/cmes.2014.098.069

    Abstract Mechanical properties of proteins play an important role in their biological function. For example, microtubules carry large loads to transport organelles inside the cell, and virus shells undergo changes in shape and mechanical properties during maturation which affect their infectivity. Various theoretical models including continuum elasticity have been applied to study these structural properties, and a significant success has been achieved. But, the previous frameworks lack a connection between the atomic and continuum descriptions. Here this is accomplished through the development of a meshfree framework based on reproducing kernel shape functions for the large deformation mechanics of protein structures. The… More >

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