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Molecular dynamics simulation is a very powerful tool to understand biomolecular processes. In this chapter, we go over different applications of this methodology to drug delivery systems (DDS) carried out in the group. DDS-a formulation or a device that enables the introduction of a therapeutic substance in the body and improves its efficacy and safety by controlling the rate, time, and place of release of drugs-are an important component of drug development and therapeutics. Biocompatibledoi:10.5772/intechopen.75748 fatcat:kqmrybrsqjevvbsjy7zmbusw5m