REST2 MD clusters data to accompany "Ligand based conformational space studies of the mu-opioid receptor"

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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Bibliographische Detailangaben
1. Verfasser: M. Sena Jr, Diniz
Format: Dataset
Sprache:eng
Schlagworte:
Cluster Analysis
G Protein-Coupled Receptor
Molecular Dynamics
Opioid Receptor
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Beschreibung
Zusammenfassung: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:10.17632/699br65xhx.1