Journal of Nanomedicine & Nanotechnology

Abstract

Exploring Toxicological and Nanotoxicological Phenomena Through Molecular Dynamics Simulations

David Li*

Toxicological and nanotoxicological investigations are critical for understanding the potential risks associated with exposure to harmful substances, including environmental pollutants and engineered nanomaterials. Molecular dynamics (MD) simulations have emerged as a valuable tool in this field, offering a dynamic and detailed perspective on the interactions between toxicants and biological systems. In this review, we discuss the applications of MD simulations in toxicology and nanotoxicology research, highlighting their role in elucidating the mechanisms of toxicity at the molecular level. We explore how MD simulations are employed to study the interactions between toxic substances and biological macromolecules, such as proteins, nucleic acids, and cell membranes. Additionally, we discuss the challenges and future directions of MD simulations in toxicological and nanotoxicological investigations, including the need for improved force fields, computational methodologies, and integration with experimental techniques. Overall, MD simulations hold great promise for advancing our understanding of toxicity mechanisms and facilitating the development of safer chemicals and nanomaterials.

Published Date: 2024-03-31; Received Date: 2024-03-01