Why is MDAnalysis Important for Understanding Catalytic Mechanisms?
Catalytic mechanisms often involve complex, multi-step processes that are difficult to decipher using static methods alone. MDAnalysis provides a dynamic perspective, allowing researchers to observe how molecules interact with catalysts over time. This helps in identifying critical events such as bond formation and breaking, adsorption and desorption processes, and conformational changes in the catalyst. Such insights are invaluable for designing more efficient and selective catalysts.
