Molecular dynamics (MD) simulations utilizing explicit solvent molecules are the general computational tools for the calculation of solvation structure. In MD, the nuclei are propagated classically according to Newton's second law. Based on the calculation of forces for the classical equations of motion, there are three levels of MD: i) ab initio MD (AIMD), which treats the whole molecular system quantum mechanically (QM) ii) QM/MM MD, with QM for the solute (TM complex) and molecular mechanics (MM), i.e., utilizing a force field (FF), for the solvent, and iii) fully MM or classical MD. While AIMD offers the highest accuracy and flexibility for the price of being computationally demanding, classical MD, on the contrary, is very fast but faces limitations connected to the application of a FF. Excited states are especially challenging, as common FFs are developed for ground states, with the state of the art being to take into account the difference in electronic state only in the electrostatic interactions utilizing partial atomic charges. QM/MM MD often represents the optimal tradeoff between accuracy and computation feasibility.