Molecular dynamics (MD) simulations can be used to sample the conformational space and map out the conformational FES of a given molecule. Figure shows different extents of MD sampling of the same collective variable (CV) space. Sampling the probability distribution with MD offers several key advantages; MD sampling is inherently physics-inspired and allows for the analysis of the molecule in various environments and conditions. The physics-based nature of the sampling means the distribution sampled in conformational space by the MD simulation can be converted into a FES through the relationship: