One of the holy grails of computational chemistry is to achieve the status of a truly predictive science, not just a convenient tool for understanding the underlying causes of observed reactivity. Using our Q2MM method , we can now predict the selectivity that will be observed in asymmetric catalysis, to within a factor of 2 or 3 (i.e., average error below 3 kJ/mol). To exemplify in experimental terms, a prediction of 97% selectivity with a 3 kJ/mol error means that the actual selectivity will fall in the 91-99% range.
We have now incorporated Q2MM force fields into an automated screening tool, usable by non-experts (Figure 1). The whole process requires from a few hours to days, depending on the conformational flexibility of the substrate. The results are emailed to the user at the end of the process.
Q2MM/CatVS uses no experimental data in the model derivation. The results are extrapolated from model quantum mechanical calculations, giving a purely predictive model. Testing of the new tool demonstrates significant enrichment.
 Hansen, E., Rosales, A., Tutkowski, B., Norrby, P.-O., Wiest, O., Acc. Chem. Res. 49 (2016) 996.