A comparison of the Low Mode and Monte Carlo conformational search methods

The Low Mode (LM) and Monte Carlo (MC) conformational search methods were compared on three diverse molecular systems; (4 R, 5 S, 6 S, 7 R)-hexahydro-5,6-dihydroxy-1,3,4,7-tetrakis(phenylmethyl)-2H-1,3-diazapin-2-one ( 1), 2-methoxy-2-phenyl-2-triflouromethyl- N-α-methyl benzyl propanamide ( 2) and a trimeric 39-membered polyazamacrolide ( 3). We find that either method, or a combination of the methods, is equally efficient at searching the conformational space of the smaller molecular systems while a 50:50 hybrid of Low Mode and Monte Carlo is most efficient at searching the space of the larger molecular system.