[teahat]

At an atomic level, water plays critical roles in very small quantities and understanding these role requires detailed simulations. See this recent paper [1] for an example of how water molecules affect potassium channel inactivation, a key process in cardiac electrophysiology and other areas.

That's not to say that you can't get useful results by treating solvent as a continuum (or even ignoring it entirely), they'll just have a different kind of explanatory power.

[1] http://www.sciencedaily.com/releases/2013/07/130728134055.ht...