Molecular modeling of multilayer cellular and tissue engineering structures based on a wireframe of carbon nanotubes and protein matrix for restoring the tissues of the heart and blood vessels

This work is devoted to the development of a methodology for modeling a multilayer and multi-component biostructure from individual layers for restoration of tissues of heart and blood vessels. Structural elements of considered complex bioconstruction are alternating layers of carbon nanotubes and albumin, carbon nanotubes and collagen, and also carbon nanotubes and chitosan. The atomistic and coarse-grained models of individual layers of structures are constructed, and its assembly is carried out in the presence of water using molecular dynamics. The binding energies of the individual layers with each other are calculated to create a subsequent multi-layer elastic structure.