An Atomistic to Continuum Model for Biopolymers Self-Assembled Aggregation

revised version: August 2009
Leonid Berlyand, Maxim V. Fedorov, and Lei Zhang
(Please use for correspondence this email).

Submission date: 14. Jul. 2009
Pages: 16
MSC-Numbers: 74, 92, 65
Keywords and phrases: Atomistic to Continuum, Self-Assembled Aggregation, discrete curvature
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Abstract:
We want to address the following problem of hierarchical modeling of the structure of biopolymer self-assembly, and relate the marcoscale mechanical and geometrical property to their microscale molecular property, for example, how to link the chirality and the amphiphilicity of the single amino acid to the shape of their supramolecular aggregates, or mathematically, how to derive the elastic parameters from the parameters at the atomistic scale.