Front Mol Biosci. 2021 Nov 29;8:799406. doi: 10.3389/fmolb.2021.799406. eCollection 2021.
Understanding the molecular mechanisms used by biological systems to perform their functions is often essential to rationally target associated diseases. In many cases, the determination of the three-dimensional structure of these systems provides precious insights. However, it is more often the interplay between structural and dynamical properties that determines the behavior of complex systems. This Editorial explores how simulations and experiment can work together to provide insight that neither approach on its own can supply in probing the detailed mechanisms underlying biology.