The local maxima of water density in the space near the single-helical of Konjac glucomannan,as well as the do...
Jie PANG 1,Wenjie JIAN 1,2,Minna YAO 1,Huimin LIN 1,Aijun FENG 1,Yuan ZENG 1 (1 College of Food Science,Fujian Agriculture and Forestry University,Fuzhou 350002,China
The local maxima of water density in the space near the single-helical of Konjac glucomannan as well as the dominant conformation of the system was studied by molecular dyna-mics under the water environment. The results indicate that the hydration shell,potential energy,and its hydrogen bond network with water bridges of the left-handed single-helix conformation was favored compared to those of right-handed single-helix conformation. This work suggests that the left-handed single-helix conformation was the dominant conformation of KGM in the water environment.
The formation mechanism and stability of konjac glucomannan （KGM） helical structure were investigated by molecular dynamic simulation and experimental method. The results indicate that the molecular conformation of KGM is a non-typical helical structure. In detail, helical structure of KGM is mainly sustained by acetyl group, whose size and stability are affected by the molecular polymerization degree of KGM. In vacuum among the non-bonding interactions, electrostatic force is the greatest factor affecting its helical structure, but in water solution, hydrogen bond affects the helical arrangement greatly. To our interest, temperature exhibits a reversible destroying effect to some extent; the helical structure will disappear completely and present a ruleless clew-like arrangement till 341 K. This work suggests that the method of combining molecular dynamic simulation and experiment tools can be effective in the study of KGM helical structure.
