Predicting buckling behavior of microtubules based on an atomistic-continuum model

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Original languageEnglish
Pages (from-to)1730-1737
Journal / PublicationInternational Journal of Solids and Structures
Issue number11-12
Publication statusPublished - 1 Jun 2011


An atomistic-continuum model is proposed for microtubules. A higher-order gradient continuum constitutive relationship is established, and elasticity and global buckling of microtubules are studied intensively. As a typical macromolecular bio-system, atomic components and structures are much more complicated. Traditional atomistic simulation methods and classical continuum approaches have their own fundamental drawbacks in dealing with this large atomic system. Adopting a homogenization technique, this paper proposes a concept of fictitious bonds for microtubules to link the large atomic structure with continuum description. After selecting a representative unit, the fictitious bond energy equals to the energy stored in the continuum model. The higher-order Cauchy-Born rule is used to approximate the deformation of fictitious bonds under arbitrary loading conditions. A mesh-free numerical scheme is specifically developed for modeling computation. The elastic modulus and critical compressive force are predicted. Representative case studies are presented, and some results are obtained and discussed. © 2011 Elsevier Ltd. All rights reserved.

Research Area(s)

  • Atomistic-continuum model, Buckling, Cauchy-Born rule, Mesh-free methods