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

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:2019.0042/v1
Source https://archive.materialscloud.org/record/2019.0042/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:182
Provenance
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 https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering