Molecular simulation of the complex of konjac glucomannan–borate in water

Abstract

The formation of konjac glucomannan–borate complex in water solution has been investigated by experimental and molecular simulation methods. The energy, radical distribution function of borate anion (B(OH) 4 −), and mean square displacement of the complex were studied during the molecular simulation, and the results indicate that one type of helical complex can be formed based on the hydrogen bonds between borate anion and helical chain of KGM. The hydrogen bond is formed by the interaction of borate anion and –OH groups on C (6) of mannose and glucose. Temperature has little effect on the helical conformation of the complex. It was proposed that the complex can form gel through the aggregation arrangement of helical chain.