Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain


Unbiased molecular dynamics simulation was used to simulate systems containing hevein (HEV32) domain and mono-, di- or trisaccharide of GlcNAc. Carbohydrate molecules were placed outside the binding site. Three of six simulations led to formation of a carbohydrate-protein complex. Trajectories are available without water and are sampled every 100 ps. This study is one of the first application of docking by dynamics concept on carbohydrate-protein interactions.

Metadata Access
Creator Spiwok, Vojtech; Solanke, Charles Oluremi; Trapl, Dalibor; Šućur, Zoran; Mareška, Václav; Tvaroška, Igor
Publisher Materials Cloud
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International
OpenAccess true
Contact archive(at)
Language English
Resource Type Dataset
Discipline Materials Science and Engineering