Predicting enantioselectivity: Computation as an efficient "experimental" tool for probing enantioselectivity

Abstract

As a result of the accurate agreement between computation and experiment obtained using default forcefield parameters, the MMFFs forcefield together with a Monte Carlo conformational search method (MCMM/LMCS) and the MINTA free-energy calculation algorithm has been used to probe the enantioselective potential of a new macrocyclic receptor, hence saving time and money on costly experimental procedures