The gram-negative outer membrane modeler: Automated building of lipopolysaccharide-rich bacterial outer membranes in four force fields

J Comput Chem. 2019 Jul 5;40(18):1727-1734. doi: 10.1002/jcc.25823. Epub 2019 Mar 19.

Abstract

Outer membranes are a crucial component of Gram-negative bacteria, containing standard lipids in their inner leaflet, lipopolysaccharides (LPSs) in their outer leaflet, and transmembrane β-barrels known as outer membrane proteins (OMPs). OMPs regulate functions such as substrate transport and cell movement, while LPSs act as a protective barrier for bacteria and can cause toxic reactions in humans. However, the experimental study of outer membranes is challenging. Molecular dynamics simulations are often used for the computational study of membrane systems, but the preparation of complex, LPS-rich outer membranes is not straightforward. The Gram-Negative Outer Membrane Modeler (GNOMM) is an automated pipeline for preparing simulation systems of OMPs embedded in LPS-containing membranes in four different force fields. Given the physiological and clinical importance of outer membranes and their components, GNOMM can be a useful tool in the study of their structure, function, and implications in diseases. GNOMM is available at http://bioinformatics.biol.uoa.gr/GNOMM. © 2019 Wiley Periodicals, Inc.

Keywords: gram-negative bacteria; lipopolysaccharide; molecular dynamics; outer membrane; β-Barrel.

MeSH terms

  • Automation*
  • Bacterial Outer Membrane Proteins / chemistry*
  • Hydrophobic and Hydrophilic Interactions
  • Lipopolysaccharides / chemistry*
  • Molecular Dynamics Simulation*
  • Molecular Structure

Substances

  • Bacterial Outer Membrane Proteins
  • Lipopolysaccharides