Computational Modelling Group

Lyotropic phase transitions of lipids studied by CG MD simulation and experimental techniques

24th November 2008
Research Team
Josephine Corsi
Syma Khalid

Inverse hexagonal phase from MD simulations of DNA lipoplexes.

A study of the phase behaviour of cationic lipid - DNA complexes such as those used for transfection by coarse grained molecular dynamics simulation. Lipid systems studied include DOPE, DOPE/DNA and DOPE/DOTAP/DNA. Structural parameters and phase behaviour observed computationally have been compared with those gained using Small Angle X-ray Scattering (SAXS) and polarising light microscopy techniques.


Life sciences simulation: Biomolecular Organisation, Nanoscale Assemblies

Algorithms and computational methods: Molecular Dynamics

Simulation software: Gromacs

Computational platforms: Iridis, Mac OS X