The Computational Chemistry in Adsorption Studies: The Cases of Drug Carriers and Biosensors

The study of new nanomaterials with potential applications as drug carriers and biosensors is based on the interactions between adsorbate (drug/biomolecule) and adsorbent (nanomaterial). Experimentally, the study of these cases has several economic efforts because of the high cost of carrying out all experiments. In this sense, computational chemistry is beginning to become a useful tool for designing and developing new nanostructures with the possible application as drug carriers and biosensors, with less economic resources. In literature, several works evidence the usefulness of computational chemistry in this area, promoting the proposal of new nanomaterials with peculiar characteristics.

In this regard, the present chapter shows an overview of the study of drug carriers and biosensors from an adsorption process point of view. Also, some adsorbent materials are exemplified, as well as the main interactions present at the adsorbate-adsorbent complex formation. Later, a bridge between computational chemistry and the adsorption phenomena is highlighted, as well as some electronic parameters in the framework of the density functional theory useful in these studies. Finally, two cases are represented: the application of molecular modeling for the study of drug-carrier nanostructures, and the design and modeling of biosensors based on nanostructures.