Long timescale atomic simulations of liquids is a really challenging problem. Most of the well developed accelerated dynamics methods only work well for solids where there is a well defined time scale separation between atomic lattice vibrations and reactive events. In liquids (e.g. protein folding) the timescale separation is not as well defined. There seems to be complexity at every level (vibrations, small rotations, dihedral angle changes, etc). Liquid like systems have a very rough potential energy landscape with an enormous number of shallow minima that must be explored to understand the dynamics.

I look forward to the clever algorithms that will be developed that will enable modeling liquid systems on the experimental timescale. This is recently become possible in some solid-state systems, but it will take some time and effort before it happens for liquids. Then it will be much easier to do first principal studies of organic/bio chemistry.