Molecular Dynamics Simulations to Study Drug Delivery Systems

DE PAULA, ENEIDA; PICKHOLZ, MÓNICA; ALBANO, JUAN M. R.

Molecular Dynamics

intechopen

Lugar: LONDON; Año: 2019; p. 1 - 18

Molecular dynamics simulation is a very powerful tool to understand biomolecular processes. In this chapter, we go over different applications of this methodology to drugdelivery systems (DDS) carried out in the group. DDS?a formulation or a device thatenables the introduction of a therapeutic substance in the body and improves its efficacyand safety by controlling the rate, time, and place of release of drugs?are an important component of drug development and therapeutics. Biocompatible nanoparticlesare materials in the nanoscale that emerged as important players, improving efficacyof approved drugs, for example. The molecular understanding of the encapsulationprocess could be very helpful to guide the nanocarrier for a specific system. Here wediscuss different applications of drug delivery carriers, such as liposomes, polymericmicelles, and polymersomes using atomistic and coarse grain (CG) molecular dynamicssimulations