Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
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{
"created": "2020-05-12T13:53:05.321105+00:00",
"revision": 2,
"metadata": {
"doi": "10.24435/materialscloud:2019.0042/v2",
"references": [
{
"doi": "10.1038/s41598-019-53815-w",
"type": "Journal reference",
"comment": "",
"url": "",
"citation": "C. O. Solanke, D. Trapl, Z. \u0160u\u0107ur, V. Mare\u0161ka, I. Tvaro\u0161ka, V. Spiwok, Sci. Rep. 9, 18918 (2019)"
}
],
"_oai": {
"id": "oai:materialscloud.org:183"
},
"keywords": [
"molecular dynamics simulation",
"carbohydrate-protein interactions",
"docking by dynamics"
],
"is_last": true,
"publication_date": "Oct 21, 2019, 00:00:00",
"owner": 299,
"license_addendum": "",
"contributors": [
{
"givennames": "Vojt\u011bch",
"email": "spiwokv@vscht.cz",
"familyname": "Spiwok",
"affiliations": [
"Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
]
},
{
"givennames": "Charles Oluremi",
"email": "solankecharlesoluremi@yahoo.com",
"familyname": "Solanke",
"affiliations": [
"Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
]
},
{
"givennames": "Dalibor",
"email": "traplda@vscht.cz",
"familyname": "Trapl",
"affiliations": [
"Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
]
},
{
"givennames": "Zoran",
"email": "sucurz@vscht.cz",
"familyname": "\u0160u\u0107ur",
"affiliations": [
"Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
]
},
{
"givennames": "V\u00e1clav",
"email": "mareskav@vscht.cz",
"familyname": "Mare\u0161ka",
"affiliations": [
"Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
]
},
{
"givennames": "Igor",
"email": "igor.tvaroska@savba.sk",
"familyname": "Tvaro\u0161ka",
"affiliations": [
"Institute of Chemistry - Centre for Glycomics, Slovak Academy of Sciences, Bratislava"
]
}
],
"description": "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. ",
"title": "Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain",
"edited_by": 100,
"license": "Creative Commons Attribution 4.0 International",
"id": "183",
"_files": [
{
"key": "hevein.zip",
"description": "Trajectory files",
"size": 230752789,
"checksum": "md5:f5ea99b6229c0cc67734fe0f2203d2b7"
},
{
"key": "README.txt",
"description": "README.txt file with description of files.",
"size": 1985,
"checksum": "md5:96738ca4b360f79ae7de2e2517f39a57"
}
],
"mcid": "2019.0042/v2",
"version": 2,
"status": "published",
"conceptrecid": "181"
},
"updated": "2021-01-26T14:40:33.312009+00:00",
"id": "183"
}