**6. Concluding remarks**

Molecular simulations, including free-energy calculations is still a fertile ground for research, from both theoretical and applied perspectives. Among the various challenges in the field of free-energy calculations, the integration of thermodynamics and kinetics through the concomitant determination of potentials of mean force and diffusivities in biased simulations, will benefit from substantial efforts. Although there is a general consensus that free-energy calculations are an important tool of computational chemistry and structural biology, thriving beyond academic walls, namely in industrial environments, some concerns still remain, dealing with the question to whether or not those methods provide convincing and reliable answers.
