What Are the Key Tools Used in Quantum Chemistry for Toxicology?
Several computational tools and methods are employed in quantum chemistry to investigate toxicological questions:
Density Functional Theory (DFT): A widely used quantum mechanical method for studying the electronic structure of molecules. It helps predict the reactivity and interaction of toxicants with biological targets. Molecular Docking: This technique predicts the preferred orientation of a molecule when bound to a target protein, aiding in understanding how toxicants affect protein function. Quantum Molecular Dynamics: Simulates the movement of atoms and molecules over time, providing insights into the dynamic behavior of toxicant-biomolecule interactions.
