Abstract
Modelling lipid membranes is particularly challenging because many of the bilayer properties arise from the concerted action of many molecules on the mesoscale, requiring large simulation cells and long times of at least milliseconds. This makes coarse-grained methodologies particularly attractive for simulating lipids. This chapter reviews the main current strategies for coarse grained modelling of lipid systems. Coarse graining is introduced on several length scales, allowing access to different aspects of processes unfolding at lipid interfaces and within the bilayer.
| Original language | English |
|---|---|
| Title of host publication | Comprehensive Biophysics |
| Publisher | Elsevier Inc. |
| Pages | 53-75 |
| Number of pages | 23 |
| Volume | 9 |
| ISBN (Print) | 9780080957180 |
| DOIs | |
| State | Published - 2012 |
Bibliographical note
Funding Information:DH acknowledges support from the Israel Science Foundation (ISF Grant No. 1011/07) as well as an allocation for a high-performance computer cluster facility (ISF Grant No. 1012/07). The Fritz Haber research center is supported by the Minerva Foundation, Munich, Germany. GK is supported by grants from the National Institutes of Health P01 DA012408 and P01 DA012923. Computational resources of the David A. Cofrin Center for Biomedical Information in the HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsaud Institute for Computational Biomedicine are gratefully acknowledged.
Keywords
- BAR domain
- Continuum model
- Curvature
- DNA-lipid interaction
- Deformation
- Electrostatics
- Lipid bilayer
- Mean-field theory
- Molecular dynamics
- Protein-lipid interaction