Yes, there are many research groups working on this at the moment. We can (roughly) screen through chemical reactions performed in vaccuum. Even this is difficu

Yes, there are many research groups working on this at the moment. We can (roughly) screen through chemical reactions performed in vaccuum. Even this is difficult since you either need to simulate atoms bouncing around until you observe a reaction (extremely slow to perform) [0], or you need to numerically search for a viable reaction pathway (still quite slow to perform) [1]. The main problem is that the best methods scale badly with the number of atoms you're simulating, so you need to trade off accuracy for speed by using less-accurate methods. Screening through reactions in the real world is particularly hard, since you not only need to worry about the inaccuracy of your simulation method, but you also need to take solvent/environment effects into account. You need to trade off even more accuracy for speed if you want to do so. As computing power advances, there will be less pressure to make these tradeoffs, but a lot of work in comp chem at the moment is focused on either exploring or expanding the speed-accuracy frontier. [0] https://en.wikipedia.org/wiki/Transition_path_sampling https://en.wikipedia.org/wiki/Transition_path_sampling [1] https://people.chem.ucsb.edu/kahn/kalju/chem126/public/qm_ts_optim.html https://people.chem.ucsb.edu/kahn/kalju/chem126/public/qm_ts... [2] https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods#Accuracy_and_scaling https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_me...