Quantum Mechanics Approaches in Computational Toxicology
Jakub Kostal · Computational Toxicology · 2018
This chapter outlines the potential of quantum mechanics (QM) to study and predict toxicodynamics phenomena, that is, covalent and noncovalent molecular interactions between toxicants and their biological targets. It segues into an ensuing discussion of descriptors derived from explicit interactions of two or more chemicals. The chapter then focuses on the descriptors that can be derived from QM calculations, and the calculation/descriptor pairings that are practical for different system representations. It also discusses the properties of such systems which must be determined as statistical averages over phase space. Since software packages for QM calculations have become increasingly more user-friendly, the chapter outlines the basics of quantum chemistry, as is relevant to the non-experts in computational chemistry. The chapter exposes novel areas of overlap between computational chemistry and toxicology that have not yet been realized and proposes the strategies for safer chemical design using methods adopted from computational chemistry.