/mk8-isoprenoid-arch-memb

Repository that contains parameter files for MK-8 head group and isoprenoid tails

Parameter files and simulation assemblies for archaeal membrane containing MK8

This repository contains parameter files for MK-8 head group and isoprenoid tails that are presented in our manuscript "Location and Conformational Ensemble of Menaquinone and Menaquinol, and Protein-Lipid Modulations in Archaeal Membranes".

List of files

  • toppar_all36_lipid_archaeal.str: topology and parameter files for archaeal lipids, including PGAR (phosphoglycerol archaeol), PEAR (phosphoethanolamine archaeaol), MK8 (menaquinone-8), MKOL8 (menaquinol-8).

  • toppar-isoprene-dimer.str: isoprene dimer topology and parameter files. We optimized torsion angle parameters of isoprenoid.

  • 50-MK8-system.psf/crd/pdb: topology and coordinates files of the initial assembly of 50-MK8 system (with 50% MK8 in the membrane).

Any questions? Please contact Shasha Feng, shaalltime@gmail.com