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

Published: 4 January 2021| Version 1 | DOI: 10.17632/699br65xhx.1


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.