Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics

P. Siani*, H. Khandelia, M. Orsi, L. G. Dias

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review


We present a new coarse-grained (CG) model of cholesterol (CHOL) for the electrostatic-based ELBA force field. A distinguishing feature of our CHOL model is that the electrostatics is modeled by an explicit point dipole which interacts through an ideal vacuum permittivity. The CHOL model parameters were optimized in a systematic fashion, reproducing the electrostatic and nonpolar partitioning free energies of CHOL in lipid/water mixtures predicted by full-detailed atomistic molecular dynamics simulations. The CHOL model has been validated by comparison to structural, dynamic and thermodynamic properties with experimental and atomistic simulation reference data. The simulation of binary DPPC/cholesterol mixtures covering the relevant biological content of CHOL in mammalian membranes is shown to correctly predict the main lipid behavior as observed experimentally.

Original languageEnglish
JournalJournal of Computer-Aided Molecular Design
Issue number11
Pages (from-to)1259–1271
Publication statusPublished - Nov 2018


  • Cholesterol
  • Coarse-grained
  • Diffusion
  • DPPC
  • Lipid bilayers
  • Molecular dynamics


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