5. Applications and prospects (protein dynamics and complex modeling)

It's important to remember that beyond the static image provided by crystallographic structures, dynamics play a primordial role in the accomplishment of biological functions. Dynamics enable conformational changes that can be extremely local, i.e. side-chain rotations to accommodate a ligand, or, on the contrary, large-scale, leading to relative movements of entire domains, as in the case of allosteric mechanisms. Molecular dynamics simulation techniques are now beginning to be "popularized" beyond the specialist community, thanks in particular to efforts to accelerate calculations and the very significant progress made in processor speed. Simplified descriptions, such as the coarse-grained models mentioned above, can be used to tackle highly ambitious problems such as vesicle formation, macromolecular assemblies and so on. In this way, they broaden the scope of applications for structural...