| Reaction mechanisms are a basis for understanding chemical or biochemical reactions. Their detailed knowledge can be helpful in optimizing reaction conditions, designing catalysts or inhibitors. New catalysts or better conditions are necessary in low-cost and green-chemistry synthesis. Inhibitors can, on the other hand, be used as very selective drugs to treat variety diseases. Many experimental approaches are used to find the most probable reaction mechanisms, but these are sometimes limited. In such a case, computational methods could help. Their key advantage is the ability to describe chemical reactions on atomic level. The aim of the project is to contribute to gaining a deeper mechanistic view of selected chemical and biochemical reactions. Primary attention will be paid to biochemical reactions, as the methodology to study such complex systems is not well established yet. |
