Computational methods to predict the reactivity of nanoparticles through structure-property relationships

Innovative biomedical techniques operational at the nanoscale level are being developed in therapeutics, including advanced drug delivery systems and targeted nanotherapy. Given the large number of nanoparticles that are being developed for possible biomedical use, the use of computational methods in the assessment of their properties is of key importance. Among the in silico methods, quantum mechanics are still rarely used in the study of nanostructured particles. This review provides an overview of some of the main quantum mechanics methods that are already used in the assessment of chemicals. Furthermore classical tools used in the chemistry field are described to show their potential also in the pharmacological field. The current status of these methods, in terms of availability and applicability to nanoparticles, and recommendations for further research, are highlighted.

POATER Albert;  GALLEGOS SALINER Ana;  SOLÀ Miquel;  CAVALLO Luigi;  WORTH Andrew; 

2010-01-25

INFORMA HEALTHCARE

JRC54645

1742-5247,   

https://publications.jrc.ec.europa.eu/repository/handle/JRC54645,   

10.1517/17425240903508756,