Why is Molecular Dynamics Important in Toxicology?
The importance of MD in toxicology lies in its ability to reveal detailed mechanisms of molecular interactions. For instance, understanding how a toxin binds to a receptor can inform the development of antidotes or preventive measures. Additionally, MD can help identify structural changes in molecules that occur upon toxin exposure, which can be crucial for predicting toxic effects and assessing toxicokinetics and toxicodynamics.
