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


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{
  "revision": 1, 
  "created": "2020-05-12T13:53:05.321105+00:00", 
  "metadata": {
    "is_last": true, 
    "owner": 90, 
    "references": [
      {
        "comment": "", 
        "type": "Journal reference", 
        "citation": "C. O. Solanke, D. Trapl, Z. \u0160u\u0107ur, V. Mare\u0161ka, I. Tvaro\u0161ka, V. Spiwok, Sci. Rep. 9, 18918 (2019)", 
        "doi": "10.1038/s41598-019-53815-w", 
        "url": ""
      }
    ], 
    "id": "183", 
    "contributors": [
      {
        "email": "spiwokv@vscht.cz", 
        "familyname": "Spiwok", 
        "affiliations": [
          "Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
        ], 
        "givennames": "Vojt\u011bch"
      }, 
      {
        "email": "solankecharlesoluremi@yahoo.com", 
        "familyname": "Solanke", 
        "affiliations": [
          "Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
        ], 
        "givennames": "Charles Oluremi"
      }, 
      {
        "email": "traplda@vscht.cz", 
        "familyname": "Trapl", 
        "affiliations": [
          "Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
        ], 
        "givennames": "Dalibor"
      }, 
      {
        "email": "sucurz@vscht.cz", 
        "familyname": "\u0160u\u0107ur", 
        "affiliations": [
          "Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
        ], 
        "givennames": "Zoran"
      }, 
      {
        "email": "mareskav@vscht.cz", 
        "familyname": "Mare\u0161ka", 
        "affiliations": [
          "Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague"
        ], 
        "givennames": "V\u00e1clav"
      }, 
      {
        "email": "igor.tvaroska@savba.sk", 
        "familyname": "Tvaro\u0161ka", 
        "affiliations": [
          "Institute of Chemistry - Centre for Glycomics, Slovak Academy of Sciences, Bratislava"
        ], 
        "givennames": "Igor"
      }
    ], 
    "_files": [
      {
        "key": "hevein.zip", 
        "description": "Trajectory files", 
        "size": 230752789, 
        "checksum": "md5:f5ea99b6229c0cc67734fe0f2203d2b7"
      }, 
      {
        "key": "README.txt", 
        "description": "README.txt file with description of files.", 
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    ], 
    "edited_by": 98, 
    "license_addendum": "", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "version": 2, 
    "title": "Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain", 
    "doi": "10.24435/materialscloud:2019.0042/v2", 
    "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. ", 
    "_oai": {
      "id": "oai:materialscloud.org:183"
    }, 
    "mcid": "2019.0042/v2", 
    "conceptrecid": "181", 
    "keywords": [
      "molecular dynamics simulation", 
      "carbohydrate-protein interactions", 
      "docking by dynamics"
    ], 
    "publication_date": "Oct 21, 2019, 00:00:00"
  }, 
  "updated": "2019-10-21T00:00:00+00:00", 
  "id": "183"
}