Toward in silico Catalyst Optimization

In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molassembler module, a graph-based software that provides algorithms for molecular construction of all periodic table elements. With this pipeline, we are able to simultaneously functionalize and generate ensembles of transition state conformers, which permits facile exploration of the influence of various substituents on the overall enantiomeric ratio. This allows preconceived back-of-the-envelope design models to be tested and subsequently refined by providing quick and reliable access to energetically low-lying transition states, which represents a key step in undertaking in silico catalyst optimization.