PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building

J Chem Inf Model. 2019 Jun 24;59(6):2522-2528. doi: 10.1021/acs.jcim.9b00269. Epub 2019 Jun 12.

Abstract

We present PACKMOL-Memgen, a simple-to-use, generalized workflow for automated building of membrane-protein-lipid-bilayer systems based on open-source tools including Packmol, memembed, pdbremix, and AmberTools. Compared with web-interface-based related tools, PACKMOL-Memgen allows setup of multiple configurations of a system in a user-friendly and efficient manner within minutes. The generated systems are well-packed and thus well-suited as starting configurations in MD simulations under periodic boundary conditions, requiring only moderate equilibration times. PACKMOL-Memgen is distributed with AmberTools and runs on most computing platforms, and its output can also be used for CHARMM or adapted to other molecular-simulation packages.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bacterial Outer Membrane / chemistry*
  • Bacterial Proteins / chemistry*
  • Lipid Bilayers / chemistry*
  • Molecular Dynamics Simulation*
  • Potassium Channels / chemistry*
  • Protein Binding
  • Software*
  • Streptomyces lividans / chemistry*
  • Workflow

Substances

  • Bacterial Proteins
  • Lipid Bilayers
  • Potassium Channels
  • prokaryotic potassium channel