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

Area of Science:

• Biomedical Engineering
• Computational Chemistry
• Nanotechnology

Background:

• Innovative nanoscale biomedical techniques are advancing therapeutics, including drug delivery and nanotherapy.
• The increasing development of nanoparticles for biomedical use necessitates robust computational assessment of their properties.

Purpose of the Study:

• To review quantum mechanics and classical computational methods for nanoparticle assessment.
• To highlight the current status and future directions of in silico methods in nanomedicine.

Main Methods:

• Overview of quantum mechanics methods applied to chemical assessment.
• Description of classical computational tools and their pharmacological potential.

Main Results:

• Current availability and applicability of computational methods for nanoparticles are discussed.
• Recommendations for future research in nanoparticle computational modeling are provided.

Conclusions:

• In silico nanoparticle modeling aids in understanding their effects and identifying knowledge gaps.
• Computational models are valuable for screening nanoparticles in diagnostics, imaging, and drug delivery.