METHOD AND APPARATUS FOR PREDICTION OF ENANTIOMERIC EXCESS

摘要

Embodiments of the present invention provide a virtual screen that allows the computational prediction of enantiomeric excess in a matter of hours. In an embodiment, using a quantum mechanical-guided molecular mechanics method, an accurate force field may be generated for electronic structure calculations and then used in Monte Carlo simulations of the conformational space of the stereodifferentiating transition structures. In an embodiment, Boltzman averaging of the conformational ensembles provides the relative free energies of the pathways leading to the stereoisomers, which may then be used to predict enantiomeric excess.