title: PKC Alpha C2 domain interacting with POPC/POPS membranes,
author: Javanainen, Matti
description: Simulations of a single copy of the PKC alpha C2 domain (PDB:1DSY) with a lipid membrane consisting of 40 POPS and 160 POPC molecules. The system is solvated by 20000 water molecules (100 per lipid), and there is 100 mM CaCl_2. Potassium ions are used as counter-ions for POPS charges. The system is simulated for 500 ns using three force fields: Full charge (original) CHARMM36, full charge CHARMM36 with NBFIX corrections, and with scaled CHARMM36 force field based on the electronic continuum correction (ECC) concept. The standard CHARMM36 simulation parameters for GROMACS are used. Files required to generate simulation inputs (tpr) are proviedd: initial structures (gro), simulation parameters (md.mdp), topology files (top, itp), and index files (ndx). Output trajectories (xtc) and energy files (edr) are also provided. The binding of PKC alpha C2 domain to the bilayers is reported in DOI: [ADDED UPON ACCEPTANCE].