REST2 MD clusters data to accompany "Ligand based conformational space studies of the mu-opioid receptor"
System coordinates (gro files) and clustered trajectory frames (xtc files) from REST2 (replica exchange with solute tempering) molecular dynamics simulations of the mu-opioid receptor (MOR) embedded in a POPC membrane, surrounded by water and ions, in complex with the ligands BU72 (B72), morphine (M...
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| creator | M. Sena Jr, Diniz |
| description | System coordinates (gro files) and clustered trajectory frames (xtc files) from REST2 (replica exchange with solute tempering) molecular dynamics simulations of the mu-opioid receptor (MOR) embedded in a POPC membrane, surrounded by water and ions, in complex with the ligands BU72 (B72), morphine (MOP), naloxone benzoylhydrazone (NBH) and naloxone (NLX). gromacs-4.6.7 was used to perform the simulations. |
| doi_str_mv | 10.17632/699br65xhx.1 |
| format | Dataset |
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Sena Jr, Diniz</creatorcontrib><description>System coordinates (gro files) and clustered trajectory frames (xtc files) from REST2 (replica exchange with solute tempering) molecular dynamics simulations of the mu-opioid receptor (MOR) embedded in a POPC membrane, surrounded by water and ions, in complex with the ligands BU72 (B72), morphine (MOP), naloxone benzoylhydrazone (NBH) and naloxone (NLX). gromacs-4.6.7 was used to perform the simulations.</description><identifier>DOI: 10.17632/699br65xhx.1</identifier><language>eng</language><publisher>Mendeley</publisher><subject>Cluster Analysis ; G Protein-Coupled Receptor ; Molecular Dynamics ; Opioid Receptor</subject><creationdate>2021</creationdate><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0003-4362-7121</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>776,1888</link.rule.ids><linktorsrc>$$Uhttps://commons.datacite.org/doi.org/10.17632/699br65xhx.1$$EView_record_in_DataCite.org$$FView_record_in_$$GDataCite.org$$Hfree_for_read</linktorsrc></links><search><creatorcontrib>M. Sena Jr, Diniz</creatorcontrib><title>REST2 MD clusters data to accompany "Ligand based conformational space studies of the mu-opioid receptor"</title><description>System coordinates (gro files) and clustered trajectory frames (xtc files) from REST2 (replica exchange with solute tempering) molecular dynamics simulations of the mu-opioid receptor (MOR) embedded in a POPC membrane, surrounded by water and ions, in complex with the ligands BU72 (B72), morphine (MOP), naloxone benzoylhydrazone (NBH) and naloxone (NLX). gromacs-4.6.7 was used to perform the simulations.</description><subject>Cluster Analysis</subject><subject>G Protein-Coupled Receptor</subject><subject>Molecular Dynamics</subject><subject>Opioid Receptor</subject><fulltext>true</fulltext><rsrctype>dataset</rsrctype><creationdate>2021</creationdate><recordtype>dataset</recordtype><sourceid>PQ8</sourceid><recordid>eNqVjrEKwjAUALM4iDq6P9xbTcVKZ6046KLdwzN51UDbF5IU6t-LIjg73XJwJ8RcrlK5zdfZMi-Km883w2NI5VjYS3mtMjjvQTd9iOQDGIwIkQG15tZh94TFyd6xM3DDQAY0dzX7FqPlDhsIDjVBiL2xFIBriA-Ctk_YWbYGPGlykf1iKkY1NoFmX05Eciir3TF597SNpJy3Lfqnkiv1WVW_VSXX__ov491N_g</recordid><startdate>20210104</startdate><enddate>20210104</enddate><creator>M. Sena Jr, Diniz</creator><general>Mendeley</general><scope>DYCCY</scope><scope>PQ8</scope><orcidid>https://orcid.org/0000-0003-4362-7121</orcidid></search><sort><creationdate>20210104</creationdate><title>REST2 MD clusters data to accompany "Ligand based conformational space studies of the mu-opioid receptor"</title><author>M. Sena Jr, Diniz</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-datacite_primary_10_17632_699br65xhx_13</frbrgroupid><rsrctype>datasets</rsrctype><prefilter>datasets</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Cluster Analysis</topic><topic>G Protein-Coupled Receptor</topic><topic>Molecular Dynamics</topic><topic>Opioid Receptor</topic><toplevel>online_resources</toplevel><creatorcontrib>M. Sena Jr, Diniz</creatorcontrib><collection>DataCite (Open Access)</collection><collection>DataCite</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>M. Sena Jr, Diniz</au><format>book</format><genre>unknown</genre><ristype>DATA</ristype><title>REST2 MD clusters data to accompany "Ligand based conformational space studies of the mu-opioid receptor"</title><date>2021-01-04</date><risdate>2021</risdate><abstract>System coordinates (gro files) and clustered trajectory frames (xtc files) from REST2 (replica exchange with solute tempering) molecular dynamics simulations of the mu-opioid receptor (MOR) embedded in a POPC membrane, surrounded by water and ions, in complex with the ligands BU72 (B72), morphine (MOP), naloxone benzoylhydrazone (NBH) and naloxone (NLX). gromacs-4.6.7 was used to perform the simulations.</abstract><pub>Mendeley</pub><doi>10.17632/699br65xhx.1</doi><orcidid>https://orcid.org/0000-0003-4362-7121</orcidid><oa>free_for_read</oa></addata></record> |
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| identifier | DOI: 10.17632/699br65xhx.1 |
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| language | eng |
| recordid | cdi_datacite_primary_10_17632_699br65xhx_1 |
| source | DataCite |
| subjects | Cluster Analysis G Protein-Coupled Receptor Molecular Dynamics Opioid Receptor |
| title | REST2 MD clusters data to accompany "Ligand based conformational space studies of the mu-opioid receptor" |
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