Global Energy Matching Method for Atomistic-to-Continuum Modeling of Self-Assembling Biopolymer Aggregates

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 mater. 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 approac...

• Type: Journal
• Year: 2010
• Where: MMAS
• Authors: Lei Zhang, Leonid Berlyand, Maxim V. Fedorov, Houman Owhadi
• Keywords: Biopolymer Supramolecular Aggregates, Crystalline Order, Intelligent Agents, MMAS 2010, Supramolecular Aggregates