The advantage of petroleum-derived materials is their polymorphism, which is based on the existence of an endless number of available monomeric units, which in turn explains their diverse properties and applications. In addition, in most cases, they have a high molecular weight, low reactive capacity and extreme durability. These characteristics, which make them highly versatile and useful, make them in turn the world's contamination problem par excellence. Therefore, the search for alternatives to the use of materials from non-renewable resources is essential. In our work we propose the study at the atomistic/molecular level of starch-based biopolymers, mainly constituted by two polymers: amylose and amylopectin. The aim is to analyze the structure/properties relationship under varying physical conditions. For this purpose, we will use the Molecular Dynamics technique starting from molecular units of amylose and amylopectin. The simulation cells model a complex system, with chains of n-monomers interacting intra- and intermolecularly, with interaction parameters reflecting attraction and repulsion energies, which give rise to macroscopic manifestations such as mechanical, optical and barrier properties. Our work is developed using computational tools, which utilize highly efficient computational resources.