RvE1/Chemerin-9/αNETA bound to CMKLR1

<p>All docking calculations were performed with the AutoDock Vina program.&nbsp;The crystal structures of human CMKLR1 was used as starting point.&nbsp;The PDB structures of 6os0.1.&nbsp;A was used as template for the predication of CMKLR1.&nbsp;All Molecular dynamics simulations (MD) simulations were performed with the pmemd module of Amber 18 software suite.&nbsp;Molecular mechanics generalized born surface area (MM/GBSA) was performed with mmpbsa.py program, enclosed in Amber 18 software, to estimate the binding free energy.&nbsp;The translational and rotational entropy was calculated with stardard statistical mechanics formulas.&nbsp;The vibrational entropy was computed from the frequencies of global motions by using normal mode analysis (N-mode) in mmpbsa.py program.&nbsp;The coordinates for these calculations are taken from the MD simulations trajectory.&nbsp;All docking calculations were performed with the AutoDock Vina program.&nbsp;</p>