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

Albert Poater*, Ana Gallegos Saliner, Miquel Solà, Luigi Cavallo, Andrew P. Worth

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

65 Scopus citations


Importance of the field: 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. Areas covered in this review: Among the in silico methods, quantum mechanics is still used rarely 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. What the reader will gain: The current status of computational methods in terms of availability and applicability to nanoparticles, and recommendations for further research are highlighted. Take home message: The in silico modelling of nanoparticles can assist in targeting and filling gaps in knowledge on the effects of these particular particles. Computational models of the behaviour of nanoparticles in biological systems, including simulation models for predicting intermolecular interactions and harmful side effects, can be highly valuable in screening candidate particles for potential biomedical use in diagnostics, imaging and drug delivery.

Original languageEnglish (US)
Pages (from-to)295-305
Number of pages11
JournalExpert Opinion on Drug Delivery
Issue number3
StatePublished - Mar 1 2010
Externally publishedYes

Bibliographical note

Funding Information:
This research was financed by the Spanish Ministry of Education and Culture (MEC) through project CTQ2006-15634. The authors thank the CINECA (INST grant) for financial support. A Poater is grateful for the allocation of a postdoctoral contract by DIUE of Generalitat de Catalunya. M Solà is grateful for the financial help furnished by the Spanish MICINN Project No. CTQ2008-03077/BQU and by the Catalan DIUE through project No. 2009SGR637.


  • Carbon nanoneedle
  • Chemical hardness
  • Computational modelling
  • Conceptual density functional theory
  • Electrophilicity
  • Energy decomposition analysis
  • Fukui function
  • Nanomedicine
  • Structureproperty relationship

ASJC Scopus subject areas

  • Pharmaceutical Science


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