Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations

The use of methods at molecular scale for the discovery new potential active ligands, as well previously unknown binding sites target proteins, is now an established reality. Literature offers many successful stories compounds developed starting from insights obtained in silico and approved by Food Drug Administration (FDA). One most famous examples raltegravir, a HIV integrase inhibitor, which was after transient area thanks to dynamics simulations. Molecular simulations have also improve design engineering drug delivery devices, are still largely based on fundamental conservation equations. Although they can highlight dominant release mechanism quantitatively link rate parameters (size, loading, et cetera), their spatial resolution does not allow fully capture how phenomena influence system behavior. In this scenario, “computational microscope” offered atomic shed light impact interactions crucial such response device external stimuli, providing that difficult or impossible obtain experimentally. Moreover, paradigm brought nanomedicine further underlined importance computational microscope study between nanoparticles biological components with unprecedented level detail. Such knowledge pillar perform achieve efficient safe formulations. After brief theoretical background, review aims discussing rational systems.