Conformational Search on the Lewis X Structure by Molecular Dynamic: Study of Tri- and Pentasaccharide

Table 2

Potential energy, torsional angles for the conformers with low energies of the pentasaccharide Lewis X.

	PE (kcal/mol)	𝜑1(°)	𝜓1 (°)	𝜑2 (°)	𝜓2 (°)	𝜑3 (°)	𝜓4 (°)	𝜑4 (°)	𝜓4 (°)
Conformer 1	−10191.15	−78.30	−97.88	−124.4	64.97	−108.27	−173.37	−57.54	15.18
Conformer 2	−10162.71	−65.65	−106.09	−73.57	136.95	−52.97	−155.29	−71.26	22.90
Conformer 3	−10162.25	−56.49	−112.26	−78.58	144.67	−55.95	−157.92	−69.85	23.71
Conformer 4	−10152.28	−71.67	−108.12	−75.73	152.13	−73.72	−163.60	−74.94	18.04