What Are the Limitations of Quantum Chemistry in Toxicology?
While quantum chemistry provides valuable insights, it has limitations:
Computational Complexity: Accurate quantum chemical calculations can be computationally intensive, especially for large biological systems. Simplified Models: Simplifications and assumptions are often made to make calculations feasible, which can impact the accuracy of predictions. Integration with Experimental Data: Combining quantum chemical predictions with experimental data is essential for validation but can be challenging.
