Simulations Of Popc/Pops Membranes With Cacl_2.

Simulations of POPC/POPS (5:1, 144 lipids in total) membranes with 0, 100, 300, 1000, and 3000 mM of CaCl_2. Additionally, the systems contain 40 waters per lipid, and potassium counter ions for the anionic PS. Final concentrations differ from the initial as ions adsorb to the membrane. Concentration calculated as #ion/#water = [ion]/[water], where [water]=55M. The lipid model by Maciejewski and Rog [1,2,3] was used. Topologies (.itp) were obtained from [3]. TIP3P water was used, and the ions were modelled using default OPLS ion parameters. All simulations are 200 ns long. Simulation parameters common for all systems are given in the .mdp file. Simulations were performed with Gromacs 5.1.4 [4] For each CaCl_2 concentration, the trajectory (.xtc), energy file (.edr), checkpoint file (.cpt), run input file (.tpr), index file (.ndx), topology file (.top), and the final structure (gro) are provided. [1] Maciejewski et al., J. Phys Chem. B 118, 2014, pp. 4571–4581, DOI: 10.1021/jp5016627 [2] Kulig et al., Data in Brief 5, 2015, pp. 333–336, DOI: 10.1016/j.dib.2015.09.013 [3] Rog et al., Data in Brief 7, 2016, pp. 1171–1174, DOI: 10.1016/j.dib.2016.03.067 [4] Abraham et al., SoftwareX 1–2, 2015, pp. 19–25, DOI: 10.1016/j.softx.2015.06.001