TY - JOUR
T1 - Inter-chain and arrayed hydrogen bonds in β-1,3-d-xylan triple helix predicted by quantum mechanics calculation
AU - Miyoshi, Kentaro
AU - Uezu, Kazuya
AU - Sakurai, Kazuo
AU - Shinkai, Seiji
N1 - Funding Information:
This work has been financially supported by SORST program of Japan Science and Technology Corporation (JST).
PY - 2006/11/2
Y1 - 2006/11/2
N2 - β-1,3-d-xylan and β-1,3-d-glucans take the similar 6-hold right-handed triple helix. According to the classical model, three second hydroxyl groups form a hexagonal shape inter-chain hydrogen bond. Recent progress in computational chemistry proposed two other possibilities for the hydrogen bonds. Both models proposed formation of a hydrogen-bond array along the helix. The difference between them is that: one is an intra-chain and the other is an inter-chain. We compared these three models with MOPAC and B3LYP methods and concluded that the inter-chain and arrayed hydrogen bond is the most realistic one.
AB - β-1,3-d-xylan and β-1,3-d-glucans take the similar 6-hold right-handed triple helix. According to the classical model, three second hydroxyl groups form a hexagonal shape inter-chain hydrogen bond. Recent progress in computational chemistry proposed two other possibilities for the hydrogen bonds. Both models proposed formation of a hydrogen-bond array along the helix. The difference between them is that: one is an intra-chain and the other is an inter-chain. We compared these three models with MOPAC and B3LYP methods and concluded that the inter-chain and arrayed hydrogen bond is the most realistic one.
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U2 - 10.1016/j.carbpol.2006.03.026
DO - 10.1016/j.carbpol.2006.03.026
M3 - Article
AN - SCOPUS:33750175838
SN - 0144-8617
VL - 66
SP - 352
EP - 356
JO - Carbohydrate Polymers
JF - Carbohydrate Polymers
IS - 3
ER -