Molecular dynamics simulations of lipid bilayers: simple recipe of how to do it

Methods Mol Biol. 2013:924:407-29. doi: 10.1007/978-1-62703-017-5_15.

Abstract

Simulations based on molecular dynamics (MD) are an important tool in structural biology. In the field of lipid membrane research, MD represents a major tool as it grant access to atomic level features of the membrane difficult to access by experimental means. In this chapter we describe step by step how to simulate a membrane in silico. The explanation comprehends from the initial set up of a membrane system to its analysis passing through the simulation itself. Most of the tasks described here are performed using the Gromacs simulation suite, a widely used software for molecular modeling and simulations. In the selected example the attention is focused on a single component lipid bilayer composed of DPPC, one of the most studied lipid species.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • 1,2-Dipalmitoylphosphatidylcholine / chemistry
  • 1,2-Dipalmitoylphosphatidylcholine / metabolism
  • Cell Membrane / chemistry
  • Cell Membrane / metabolism
  • Deuterium / chemistry
  • Diffusion
  • Lipid Bilayers / chemistry*
  • Lipid Bilayers / metabolism
  • Molecular Conformation
  • Molecular Dynamics Simulation*
  • Reproducibility of Results
  • Rotation
  • Software

Substances

  • Lipid Bilayers
  • 1,2-Dipalmitoylphosphatidylcholine
  • Deuterium