Global energy matching method for atomistic-to-continuum modeling of self-assembling biopolymer aggregates

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Zhang, Lei and Berlyand, Leonid and Fedorov, Maxim V. and Owhadi, Houman (2010) Global energy matching method for atomistic-to-continuum modeling of self-assembling biopolymer aggregates. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 8 (5). pp. 1958-1980. ISSN 1540-3459 (https://doi.org/10.1137/090781619)

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Abstract

This paper studies mathematical models of biopolymer supramolecular aggregates that are formed by the self-assembly of single monomers. We develop a new multiscale numerical approach to model the structural properties of such aggregates. This theoretical approach establishes micro-macro relations between the geometrical and mechanical properties of the monomers and supramolecular aggregates. Most atomistic-to-continuum methods are constrained by a crystalline order or a periodic setting and therefore cannot be directly applied to modeling of soft matter. By contrast, the energy matching method developed in this paper does not require crystalline order and, therefore, can be applied to general microstructures with strongly variable spatial correlations. In this paper we use this method to compute the shape and the bending stiffness of their supramolecular aggregates from known chiral and amphiphilic properties of the short chain peptide monomers. Numerical implementation of our approach demonstrates consistency with results obtained by molecular dynamics simulations.

  • Item type:Article
    ID code:35671
    Dates:
    Date
    Event
    2010
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:08 Nov 2011 13:14
    Last modified:11 Nov 2024 10:00
    URI:https://strathprints.strath.ac.uk/id/eprint/35671
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