All-atom molecular dynamics simulations of Synechocystis halorhodopsin (SyHR)

The trajectories of all-atom MD simulations of: 1) Cl--bound SyHR in the ground (GR) state (SyHR_monomer_GR_POPC_CHARMM36_200ns) 2) Cl--bound SyHR in the K state (SyHR_monomer_K_POPC_CHARMM36_200ns) in the monomeric form in a POPC bilayer. 3) SO42--bound SyHR in the GR state (SyHR_trimer_GR_POPC_CHARMM36_500ns) in the trimeric form in a POPC bilayer. Simulations have been performed using the CHARMM36 force field, running with the GROMACS 2022 package.