Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
- Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague
- Institute of Chemistry - Centre for Glycomics, Slovak Academy of Sciences, Bratislava
DOI10.24435/materialscloud:2019.0042/v1 (version v1, submitted on 26 August 2019)
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How to cite this entry
Vojtech Spiwok, Charles Oluremi Solanke, Dalibor Trapl, Zoran Šućur, Václav Mareška, Igor Tvaroška, Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0042/v1.
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.
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|2.8 KiB||README.txt file with description of files.|
|207.8 MiB||Trajectory files and files for essential dynamics analysis of protein motions.|
21 October 2019
26 August 2019 [This version]