CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates.

ABSTRACT: Characterizing glycans and glycoconjugates in the context of three-dimensional structures is important in understanding their biological roles and developing efficient therapeutic agents. Computational modeling and molecular simulation have become an essential tool complementary to experimental methods. Here, we present a computational tool, Glycan Modeler for in silico N-/O-glycosylation of the target protein and generation of carbohydrate-only systems. In our previous study, we developed Glycan Reader, a web-based tool for detecting carbohydrate molecules from a PDB structure and generation of simulation system and input files. As integrated into Glycan Reader in CHARMM-GUI, Glycan Modeler (Glycan Reader & Modeler) enables to generate the structures of glycans and glycoconjugates for giv

SUBMITTER: Park SJ 

PROVIDER: S-EPMC6422236 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature