Trends in Glycoscience and Glycotechnology
Online ISSN : 1883-2113
Print ISSN : 0915-7352
ISSN-L : 0915-7352
Molecular Dynamics Simulation of Glycans
Suyong Re Yoshiki YamaguchiYuji Sugita
ジャーナル フリー

2020 年 32 巻 188 号 p. E113-E118


Three-dimensional structural diversity (conformational diversity) of glycans is essential for their biological functions. Molecular dynamics (MD) simulations provide insight into the three-dimensional (3D-) structures of biomolecules in atomic resolution which are difficult to obtain by experiment. However, their highly complex and flexible structures make glycans difficult to simulate. This minireview summarizes recent challenges in MD simulations of glycans using enhanced sampling techniques. Using MD simulations, various 3D-structures are revealed at atomic resolution, not only for isolated glycans but also for glycoconjugates and glycan-bound complexes. The role of MD simulations is not limited for interpretation of experimental results. The simulations are used to predict experiments, leading the integrated computational and experimental studies on the structure-function relationship of glycans. We hope that this article will help prompt various integrated studies of glycans in the future.

© 2020 FCCA (Forum: Carbohydrates Coming of Age)