Although the majority of computational mechanistic studies are still performed on a single conformer, conformer searches recently gain popularity due to easily accessible tools, facilitating a transition to structure ensembles, which provide a more complete picture of the reactivirty. Another crucial aspect which needs to be considered is solvation. While widely used implicit solvation models provide remarkable performance, they cannot describe explicit interactions between solute and solvent. In combination with dispersion corrections and a small basis set, they often favour very compact structures with many intramolecular bonds -a poor representation of a solvated system. It is therefore crucial to include explicit solvation in any realistic model, ideally via a full condensed phase calculation or through microsolvation. Describing catalyst ensembles in explicit solvent is a significant improvement of the chemical model, but it is important to recognize that catalysts are, by nature, dynamic entities. By tracking the motion of the nuclei during a reaction, we may observe a different reaction pathway due to so-called dynamic effects. The effects are well documented for organic molecules in implicit solvents, yet rarely investigated in transition-metal catalysis. While the inclusion of dynamics in mechanistic studies makes a model more realistic, it adds complexity and significantly increases computational cost. This limitation can be addressed by relying on multiscale methods such as quantum mechanics/molecular mechanics (QM/MM) which describe the catalytic centre and substrates at a QM level, while the surrounding environment is treated with MM. This hybrid methodology can be combined with molecular dynamics (MD) to investigate the dynamic behaviour. A transition to QM/MM MD in explicit solvent allows for sampling timescales to the order of nanoseconds, magnitudes higher than in a pure QM approach. Due to the rare nature of the reactions, repeated sampling is a requirement for statistically relevant information regarding energy barriers and structural information.