They're already using MD simulation in certain areas of drug discovery (computer aided drug design). Naturally, as you mentioned we're compute-limited so the mo

They're already using MD simulation in certain areas of drug discovery (computer aided drug design). Naturally, as you mentioned we're compute-limited so the models are simpler and the questions we ask of it are also 'simple'. But that is not stopping us at all. While not exactly MD, My S.O. works in drug discovery and they use simple computational screening models to simulate the chemistry and screen out tens of thousands of possible drug candidates.