Towards EMIC rational design: setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts

摘要

A critical appraisal of the current strategies for the synthesis of enantiopure drugs is presented, along with a systematic background for the computational design of stereoselective porous polymers. These materials aim to achieve the enantiomeric excess of any chiral drug, avoiding the racemic separation. Particular emphasis is given to link statistical mechanics methods to the description of each one of the experimental stages within the catalyst’s synthesis, setting a framework for the fundamental study of the emerging field of molecularly imprinted catalysts.>Graphical abstractThe envisaged modelling tools in the EMIC toolbox: quantum mechanics (QM), molecular dynamics and Monte Carlo (in the NPT and NVT ensembles), grand canonical Monte Carlo (GCMC) and kinetic Monte Carlo (kMC), for the synthesis of an enantiopure drug via our proposed EMIC catalyst.