Abstract
This chapter introduces the fundamental concepts and theories of modeling and simulation techniques as the strongest tools for developing the science of smart nanocontainers in various fields. It starts by presenting a brief overview about basic definitions of nanocontainers and their applications in medicinal area such as pharmaceutical and therapeutic applications and also their wide functionalities in industry. It then explains the different methods of molecular modeling and simulation based on molecular mechanics and quantum mechanics and their subfields. By the end of the chapter, recent researches in modeling and simulation of various smart nanocontainers and the highlighted results will be discussed.
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