. Author manuscript; available in PMC: 2014 Feb 27.

Published in final edited form as: Drug Discov Today. 2010 Jun 8;15(0):596–609. doi: 10.1016/j.drudis.2010.06.001

TABLE 1.

Rotamer populations (%) for the ω-angle (gg:gt:tg) in methyl α-d- and β-d-gluco- and galactopyranosides^a

	α-d-Glcp-OMe	β-d-Glcp-OMe	α-d-Galp-OMe	β-d-Galp-OMe
Simulation
CHARMM [34]	47:45:6	34:59:7	4:46:50	6:49:45
GLYCAM06 [100]	62:36:2	–	8:75:18	–
GROMOS45A4 [37]	54:46:0	55:45:0	31:38:31	34:41:25
OPLS-AA-SEI [38]	67:29:4	–	9:53:38	–

Experiment
[111]	57:38:5	–	16:75:9	–
[109]	53:47:0	–	14:47:39	–
[110]	–	–	21:61:18	–
[112]	40:53:7	31:61:8	3:74:23	3:72:25