Novel Activation Modulating Sites in a GPCR Identified with a Large-Scale Alchemical Mutation Scan

This dataset contains the starting configurations and mdp files for the alchemical free energy calculations using pmx.The MD parameter files (*.mdp) for the forward reaction (lambda 0 to 1, wt to mutant) and reverse reaction (lambda 1 to 0, mutant to wt) start with f (forward) and r (reverse). Mdp files are available for the energy minimization (em), npt (npt), equilibrium run (equilibrium) and non equilibrium alchemical transition (nonequilibrium). The starting configurations for mutants of the DRD2 receptor can be found in WT7jvr and WT6cm4 for the active and inactive state respectively. Mutant folders are labeled with the residue number and the amino acid it is mutated to.