**6. Final remarks and perspectives**

Chitosan-based materials are involved in a plethora of medical, industrial and bioengineering applications such as bioremediation, radionuclide tissue decontamination and bone replacement to name a few. Due to the intrinsic flexibility and conformational variability of chitosan, the development of novel materials has been conducted mostly empirically. In this review, we have summarized the potential of using computer modeling to characterize in details the conformational behavior of chitin and chitosan. Understanding of the molecular properties of a given material allows for a more efficient/rational design. Therefore, this approach can be used to tailor these properties for specific needs. In this case, a systematic use of concerted experimental-theoretical information can provide a much clearer picture of the structural dynamics of polysaccharides and consequently can aid in such endeavor. This is still an emerging field that will benefit in the few years to come from the development of more accurate/extension of parameters for carbohydrate simulations, as well as novel models capable of better bridging the micro- and macroscopic scales.
