Design of engineered nanoparticles for biomedical applications by computational modeling.

Area of Science:

• Nanomedicine
• Materials Science
• Computational Chemistry

Background:

• Engineered nanoparticles possess unique physicochemical, antibacterial, optical, and sensing properties superior to bulk materials.
• Nanoparticle behavior in vivo can be unpredictable due to sensitivity to nanostructural characteristics and physiological conditions, necessitating surface modification for biocompatibility and functionality.
• Understanding nanoparticle formation and behavior in physiological media is crucial for developing structure-property relationships and rational design in bionanomedicine.

Purpose of the Study:

• To review the process design and characterization of metallic and metal oxide nanoparticles.
• To highlight the application of atomistic and mesoscale simulations in understanding nanoparticle behavior for bionanomedicine.
• To bridge the gap between nanoparticle properties and their in vivo performance.

Main Methods:

• Review of existing literature on nanoparticle synthesis and characterization.
• Emphasis on computational simulation techniques, including atomistic and mesoscale simulations.
• Analysis of how simulations provide insight into nanoscale phenomena and nanoparticle dynamics.

Main Results:

• Nanoparticle properties are highly dependent on nanostructure and stability in biological environments.
• Computational simulations offer valuable insights into nanoparticle formation, aggregation, and behavior in physiological media.
• Surface modification is essential for ensuring biocompatibility, preventing aggregation, and maintaining functionality of nanoparticles in vivo.

Conclusions:

• A thorough understanding of nanoparticle formation and behavior, aided by computational simulations, is essential for their rational design in bionanomedicine.
• Simulations expedite the discovery and innovation of novel nanomaterials for biomedical applications.
• This review underscores the importance of integrating simulation-based approaches for advancing the field of nanomedicine.