Multiscale modeling of lipids and lipid bilayers

Eur Biophys J. 2005 Dec;35(1):53-61. doi: 10.1007/s00249-005-0005-y. Epub 2005 Aug 31.

Abstract

A multiscale modeling approach is applied for simulations of lipids and lipid assemblies on mesoscale. First, molecular dynamics simulation of initially disordered system of lipid molecules in water within all-atomic model was carried out. On the next stage, structural data obtained from the molecular dynamics (MD) simulation were used to build a coarse-grained (ten sites) lipid model, with effective interaction potentials computed by the inverse Monte Carlo method. Finally, several simulations of the coarse-grained model on longer length- and time-scale were performed, both within Monte Carlo and molecular dynamics simulations: a periodical sample of lipid molecules ordered in bilayer, a free sheet of such bilayer without periodic boundary conditions, formation of vesicle from a plain membrane, process of self-assembly of lipids randomly dispersed in volume. It was shown that the coarse-grained model, developed exclusively from all-atomic simulation data, reproduces well all the basic features of lipids in water solution.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Lipid Bilayers / chemistry*
  • Lipids / chemistry*
  • Membrane Lipids / chemistry*
  • Models, Biological
  • Molecular Conformation
  • Monte Carlo Method
  • Water / chemistry

Substances

  • Lipid Bilayers
  • Lipids
  • Membrane Lipids
  • Water