In Silico Self-Assembly of Nanoparticles with Applications in Drug Delivery

The use of nanoparticles for drug delivery applications has known an increasing success during the last years, together with the computational methods that are particularly useful for modeling the self-assembly process. The granularity at which particles are represented, force field parameters, initial setup and system composition are important factors influencing the outcome of simulations that have been the subject of intense research. In this chapter, the applications of these in silico approaches in drug delivery will be discussed, highlighting the importance of nanoparticle's composition: peptides, copolymers, lipids, or a mixture of them.