The MARTINI force field: Coarse grained model for biomolecular simulations

Siewert J. Marrink*, H. Jelger Risselada, Serge Yefimov, D. Peter Tieleman, Alex H. de Vries

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

3142 Citations (Scopus)
8435 Downloads (Pure)

Abstract

We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To reproduce the free energies of these chemical building blocks, the number of possible interaction levels of the coarse-grained sites has increased compared to those of the previous model. Application of the new model to lipid bilayers shows an improved behavior in terms of the stress profile across the bilayer and the tendency to form pores. An extension of the force field now also allows the simulation of planar (ring) compounds, including sterols. Application to a bilayer/cholesterol system at various concentrations shows the typical cholesterol condensation effect similar to that observed in all atom representations.

Original languageEnglish
Pages (from-to)7812-7824
Number of pages13
JournalJournal of Physical Chemistry B
Volume111
Issue number27
DOIs
Publication statusPublished - 12-Jul-2007

Keywords

  • MOLECULAR-DYNAMICS SIMULATIONS
  • UNIVERSAL SOLVATION MODEL
  • LIPID-BILAYERS
  • VESICLE FUSION
  • ATOMIC-LEVEL
  • THERMODYNAMIC PROPERTIES
  • COMPUTER-SIMULATIONS
  • INTERFACIAL-TENSION
  • MEMBRANE CURVATURE
  • PRESSURE PROFILES

Cite this