Publication date: Aug 26, 2019
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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|207.8 MiB||Trajectory files and files for essential dynamics analysis of protein motions.|
|2.8 KiB||README.txt file with description of files.|