United-atom acyl chains for CHARMM phospholipids

Jérôme Hénin, Wataru Shinoda, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

68 Citations (Scopus)

Abstract

In all-atom simulations of lipid membranes, explicit hydrogen atoms contained in the hydrocarbon region are described by a large number of degrees of freedom, although they convey only limited physical information. We propose an implicit-hydrogen model for saturated and monounsaturated acyl chains, aimed at complementing the all-atom CHARMM27 model for phospholipid headgroups. Torsional potentials and nonbonded parameters were fitted to reproduce experimental data and free energy surfaces of all-atom model systems. Comparative simulations of fluid-phase POPC bilayers were performed using the all-hydrogen force field and the present model. The hybrid model accelerates a typical bilayer simulation by about 50% while sacrificing a minimal amount of detail with respect to the fully atomistic description. In addition, the unitedatom description is energetically compatible with all-atom CHARMM models, making it suitable for simulations of complex membrane systems.

Original languageEnglish
Pages (from-to)7008-7015
Number of pages8
JournalJournal of Physical Chemistry B
Volume112
Issue number23
DOIs
Publication statusPublished - Jun 12 2008
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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