MetaData

Application created by Dr. Jared Adolf-Bryfogle (jadolfbr@gmail.com) and Dr. Jason Labonte (JWLabonte@jhu.edu), in collaboration with Dr. Sebastian Rämisch (raemisch@scripps.edu)

PIs: Dr. William Schief (schief@scripps.edu) and Dr. Jeffrey Gray (jgray@jhu.edu)

Description

App: glycan_relax

Glycan Relax aims to sample potential conformational states of carbohydrates, either attached to a protein or free. It is extremely fast. Currently, it uses a few strategies to do so, using statistics from various papers, the CHI (CarboHydrate Intrinsic) energy term, and a new framework for backbone dihedral sampling. Conformer statistics adapted from Schief lab Glycan Relax app, originally used/written by Yih-En Andrew Ban.

It can model glycans from ideal geometry, or refine already-modeling glycans.

See Working With Glycans for more.

See Also