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; (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-alpha-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.
Parish
Carol
C
Department of Chemistry, Hobart College, Geneva, NY 14456, USA. parish@hws.edu
Lombardi
Rosina
R
Sinclair
Kent
K
Smith
Emelyn
E
Goldberg
Alla
A
Rappleye
Melissa
M
Dure
Myrianne
M
D000465:Algorithms; D000577:Amides / Q000737:chemistry*; D005464:Fluorobenzenes / Q000737:chemistry*; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D006860:Hydrogen Bonding; D018942:Macrolides / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009010:Monte Carlo Method; D012984:Software; D014508:Urea / Q000737:chemistry
C473551:2-methoxy-2-phenyl-2-trifluoromethyl-N-alpha-methyl benzyl propanamide; D000577:Amides; D005464:Fluorobenzenes; D006573:Heterocyclic Compounds, 1-Ring; D018942:Macrolides; C473550:hexahydro-5,6-dihydroxy-1,3,4,7-tetrakis(phenylmethyl)-2H-1,3-diazapin-2-one; D014508:Urea