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Even though the Multi Scale Modeling video is extremely impressive - it is still an MD simulation that uses classical mechanics. A full atomistic quantum simula
by typon 7y ago
Even though the Multi Scale Modeling video is extremely impressive - it is still an MD simulation that uses classical mechanics. A full atomistic quantum simulation of such a large system is out of reach for even the largest super computers. We barely know anything about biology.
- ksk 7y agoThey'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.