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Computational Framework for Nanoscale Self-Assembly of Collagen Fiber

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Molecular self-assembly is emerging as a new route to produce novel materials and it can build sophisticated structures and materials. Novel self-assembling structures with controllable mechanical properties at various levels of length scales can be studied by carrying out simulations using different sets of self-assembly rules. A computational framework is developed to investigate the collagen fiber self-assembly process using a cellular automata (CA) approach. The preliminary results of the simulations were compared with the experimental studies of collagen self-assembly. In our study, the growing tip of this simulation model is in agreement with the experimental observations of the in-vitro self-assembly of collagen. In addition, we have conducted two simulations by varying the CA rules to obtain rod-like self assembly structures. Based on the results obtained it can be concluded that the computational framework developed is suitable to model the self-assembly process in biological and electronic materials.
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Document Type: Research Article

Publication date: October 1, 2006

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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