Force-field Dependency of Leu-rich Helical Peptides Dimerization Energy in Lipid Bilayers. II. Limited Transferability of United-atom Simulation Parameters to Membrane-water Interfaces

MethodsMolecular dynamics simulations were performed using the Gromacs package version 4.5.4[12].OPLS-all atom (AA) and Berger force fields and their combination were used as previously described [8].Gr 53a6 protein FF and the SPC water model were used as described in [11].As Ch 36AA , the parameter file charmm36-jun2015.ffwas used for both peptides and lipids in combination with the TIPS3P water of the parameter set.