QM-MM Optimized structures of the hydrogen bonding configuration in states A1, A2 and Transition State (TS) between them for rsKiiro protein on ground (s0) and first excited (s1) stat
Equilibrated POPC lipid bilayer ran with Gromacs 5.1.2 with CHARMM36 lipid forcefield. The simulation is composed of 128 POPC at full hydratation and ran for 500ns at 303K, data saved every 10ps.<
