The Low Mode (LM) and Monte Carlo (MC) conformational search methods were compared on three diverse molecular systems; (4R, 5S, 6S, 7R)-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.
Copyright © 2002, Elsevier. This article first appeared in Journal of Molecular Graphics and Modelling: 21:2 (2002), 129-150.
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Parish, Carol A., Rosina Lombardi, Kent Sinclair, Emelyn Smith, Alla Goldberg, Melissa Rappleye, and Myrianne Dure. "A Comparison of the Low Mode and Monte Carlo Conformational Search Methods." Journal of Molecular Graphics and Modelling 21, no. 2 (October 2002): 129-50. doi:10.1016/S1093-3263(02)00144-4.