Replica exchange molecular dynamics simulations reveal the structural and molecular properties of levan-type fructo-oligosaccharides of various chain lengths

Table 1 The populations of major representative conformers of LFO₁₅, LFO₁₀ and LFO₅ simulated in GB_HCT and GB_OBC1 models as determined from clustering analysis and centroid classification

Solvent model	Major representative conformer	Population (%)
Solvent model	Major representative conformer	LFO₁₅	LFO₁₀	LFO₅
GB_HCT	Helix-like structure	51.4	50.5	-
	Partial helix structure	33.9	34.5	92.8
	Zig-zag structure	2.8	6.8	-
	Random structure	9.2	8.2	7.2
GB_OBC1	Helix-like structure	63.2	57.5	-
	Partial helix structure	22.3	25.4	92.5
	Zig-zag structure	6.7	8.7	-
	Random structure	7.8	8.4	7.5

ISSN: 1471-2105