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

Edithe Selwa (1) , Bogdan Iorga (1)

1 ICSN - Institut de Chimie des Substances Naturelles

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.

Domaines: Chimie thérapeutique; Pharmacie galénique

Edithe Selwa, Bogdan Iorga. In Silico Self-Assembly of Nanoparticles with Applications in Drug Delivery. Marc A. Ilies. Control of amphiphile self-assembling at the molecular level: Supra-molecular assemblies with tuned physicochemical properties for delivery applications, 1271, American Chemical Society, pp.95-113, 2017, ACS Symposium Series, ‍9780841232747. ⟨10.1021/bk-2017-1271.ch004⟩. ⟨hal-03164111⟩