Lipid converter, a framework for lipid manipulations in molecular dynamics simulations

J Membr Biol. 2014 Nov;247(11):1137-40. doi: 10.1007/s00232-014-9705-5. Epub 2014 Aug 1.

Abstract

Construction of lipid membrane and membrane protein systems for molecular dynamics simulations can be a challenging process. In addition, there are few available tools to extend existing studies by repeating simulations using other force fields and lipid compositions. To facilitate this, we introduce Lipid Converter, a modular Python framework for exchanging force fields and lipid composition in coordinate files obtained from simulations. Force fields and lipids are specified by simple text files, making it easy to introduce support for additional force fields and lipids. The converter produces simulation input files that can be used for structural relaxation of the new membranes.

Publication types

  • Evaluation Study
  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Lipid Bilayers / chemistry*
  • Membrane Fluidity*
  • Membrane Lipids / chemistry*
  • Models, Chemical*
  • Molecular Conformation
  • Molecular Dynamics Simulation*
  • Software Validation
  • Software*

Substances

  • Lipid Bilayers
  • Membrane Lipids