Molecular structure and conformational space are important to organic chemists in understanding the structure and the reactivity of a molecule. How many conformations do we need to consider to get a clear idea of the properties of a molecular system? This is central to the analysis of structure and reactivity. Recently, the potential of conformational flexibility as a tool in controlling the yield of the desired product and designing better catalysts has also been explored. Several reports have highlighted the benefits of conformational flexibility in catalyst designs, which include enhancing non-covalent interactions and improving substrate generality. However, the reactivity of a conformationally flexible molecule is difficult to investigate due to the vast conformational space and the mechanistic complexity. Computational analyses are valuable in exploring the chemistry behind the conformational flexibility prior to expensive experiments (Figure ). Figure . The computational workflow to understand chemical reactivities.