Glycan Modeler

Last update: 12/10/2018

Characterizing glycans and glycoconjugates in the context of three-dimensional structures is important in understanding their biological roles and developing efficient therapeutic agents. To identify their structural properties and functions, computational modeling and molecular simulation have been essential. CHARMM-GUI Glycan Modeler provides the functionality of in silico N-/O-glycosylation on the target protein and generation of carbohydrate-only systems.

As integration with Glycan Reader, CHARMM-GUI Glycan Reader & Modeler can generate the most appropriate representative glycan structures through the GFDB database searches and determines proper orientations relative to target protein without structural errors and clashes. Furthermore, Glycan Reader & Modeler allows the generation of simulation systems and inputs of the user-defined glycoconjugate systems as it is integrated into other CHARMM-GUI modules such as Solution Builder or Membrane Builder. We hope that Glycan Reader & Modeler become a useful tool to carry out innovative and novel glycan modeling and simulation research to acquire insight into structures, dynamics, and underlying mechanisms of complex glycoconjugate systems.


We illustrate practical applications of Glycan Reader & Modeler for glycoconjugate modeling and simulation with the following four demos: