• The first is computational efficiency. We have demonstrated in our previous work that equilibration of micelle structures can take a very large simulation time (at least 10-40 million time steps in the case presented in the cited literature). Whilst it is technically feasible to simulate such long time scales given enough resources, to be of practical use it is of our view that the computational screening protocols ought to be more cost efficient and less time consuming than the alternative of running the laboratory trials.