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.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
hevein.zip
MD5md5:75dbff0062dc24ce8940a141b6e51f2f
|
207.8 MiB | Trajectory files and files for essential dynamics analysis of protein motions. |
README.txt
MD5md5:43ca1643971d220f92ec6a9efe44a8db
|
2.8 KiB | README.txt file with description of files. |
2019.0042/v2 (version v2) | Oct 21, 2019 | DOI10.24435/materialscloud:2019.0042/v2 |
2019.0042/v1 (version v1) [This version] | Aug 26, 2019 | DOI10.24435/materialscloud:2019.0042/v1 |