Computational Modeling in Glycoscience

13 July 2021
Advancements in high-performance computing have allowed molecular simulation methods to play a more substantial role in supporting experiments and transcend such mandate to guide experimental design and lead autonomously scientific discovery. This review presents the foundations underlying the multiscale molecular simulations methods, from atomistic to coarse-grained, used in complex carbohydrate research. The applications to glycan and glycoconjugates, polysaccharides, proteins-glycans interactions,… illustrate the relevance of computer simulations to the field of glycoscience. Click on the title for more information.

Abstract:
“The ubiquitous occurrences of glycans (from oligo to polysaccharides) as cell components to significant constituents of the terrestrial biomass provide the glycans with a panel of biological functions and physicochemical properties. The progress made in algorithms and computational power allows for the simulation of glycans in their natural environment, and new dimensions, both spatial and temporal, can be assessed. The review will illustrate advancements in high-performance computing have allowed molecular simulation methods not only to play a more substantial role in supporting experiments but to transcend such mandate to guide experimental design and to lead autonomously scientific discovery.”

The chapter is available over here.