Computational framework for nanoscale self-assembly of collagen fiber

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.