Computer Simulations of Natural and Synthetic Polymers in Confined Systems

Nanotechnology is the ability to work at the molecular and supramolecular levels in order to create and use devices, structures and systems with the desired properties and functions. This is what Nature already does in living systems. In this work we investigated the consequences of confinement in the ordering of natural (namely proteins) and synthetic polymers by means of computational techniques. The focus is put on the possibility to design new materials in a Nature-like fashion. In the first part of the paper, the possibility to select/design different folding of the same peptide is investigated by means of full atoms molecular dynamics. In the second part of the paper dynamic mean-field density functional method is applied to the dynamics of block copolymer melts in three-dimensional lattice model. The analysis of the aggregates and their temporal evolution in free space and in confined space are compared.