Tamara C. Bidone, TaeYoon Kim, Marco A. Deriu, Umberto Morbiducci, and Roger D. Kamm
Computational modeling, molecular dynamics, normal mode analysis, actin networks
A multiscale computational approach is applied to actin filaments and actin crosslinked networks. The molecular rearrangements induced by a calcium ion and a magnesium ion bound on then actin monomer (Ca2+-G-actin and Mg2+-G-actin) are incorporated into actin filaments (Ca2+-F-actin and Mg2+-F-actin). The bending and stretching modes of these filaments are evaluated by means of normal mode analysis. Then, the computed bending and stretching stiffness are incorporate into a minimal model system consisting of 12 µM of actin filaments and 0.24 µM of crosslinking proteins. A constant shear strain is applied to the top surface of the network at a rate of 0.1 s-1 and the generated stress in the direction parallel to the applied strain is computed. The lower bending stiffness and higher extensional stiffness of Ca2+- and Mg2+-F-actin, in comparison to the cation free form of F-actin, enhanced the role of the bending mode in the elastic response of the network.
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