<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Spiwok, Vojtěch</dc:creator> <dc:creator>Solanke, Charles Oluremi</dc:creator> <dc:creator>Trapl, Dalibor</dc:creator> <dc:creator>Šućur, Zoran</dc:creator> <dc:creator>Mareška, Václav</dc:creator> <dc:creator>Tvaroška, Igor</dc:creator> <dc:date>2019-10-21</dc:date> <dc: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. </dc:description> <dc:identifier>https://archive.materialscloud.org/record/2019.0042/v2</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2019.0042/v2</dc:identifier> <dc:identifier>mcid:2019.0042/v2</dc:identifier> <dc:identifier>oai:materialscloud.org:183</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>molecular dynamics simulation</dc:subject> <dc:subject>carbohydrate-protein interactions</dc:subject> <dc:subject>docking by dynamics</dc:subject> <dc:title>Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>