Computational chemistry for modeling relevant electronic and energetic properties of chemicals

This part of the project integrates a wide array of in silico quantitative and analytical approaches to assess the likelihood of a chemical in facilitating the generation of reactive oxygen species (ROS) that may occur on various biological pathways. ROS are chemically reactive species that contain oxygen, including superoxide, hydrogen peroxide, hydroxy radical, hydroperoxide and their radicals, and so on. Their overproduction is linked to oxidative stress, which is considered to be relevant to a series of cardiovascular, neurological, immunological and many other adverse physiological conditions… (Read more).