Subject area	Chemistry, Biology
More specific subject area	Biophysical, Computational chemistry
Type of data	PDB files, XYZ files and Amber parameter files
How data was acquired	Density functional theory calculations with ADF; model preparation with the CHARMM-GUI membrane builder, VMD and AmberTools; molecular dynamics simulations with Amber
Data format	XYZ coordinate files, PDB coordinate files, Amber OFF library files and parameter files
Experimental factors	Starting geometries based on crystal structure from Protein Data Bank ID number PDB:3S8F
Experimental features	Geometry optimization and ESP charge derivation of cluster models with PW91-D3 and OLYP exchange-correlation functionals; 10ns molecular dynamics equilibration with Amber ff12SB, GAFF, Lipid14 force fields in combination with new parameters and TIP3P water.
Data source location	SDSC, San Diego, CA, USA
Data accessibility	Data are within this article and via the Protein Data Bank ID number PDB:3S8F.