Molecular Dynamics Simulations in Drug Discovery and Drug Delivery

Molecular dynamics (MD) simulation acts as an important supporting tool to experimental methods in the process of drug discovery. With the recent growth in computational power and development of efficient and fast computational techniques, the role of MD simulations has become even more prominent. In this chapter, we discuss the role played by MD simulations at different stages of the drug discovery process. We also discuss the contribution of MD simulations in developing drug-delivery strategies and highlight how the molecular resolution offered by the MD simulations aids in better understanding of the systems involved.