ESR4-D: Molecular dynamics simulations of lipid bilayers and their interactions with nano-objects

Theoretical physics, theory in soft matter, computer simulations


Chanfei Su


The challenge of this project is to understand the role of molecular properties of self-organized phosphor-lipid bilayers on the interaction behaviour with nano-objects such as spherical nanoparticles, stiff rods and protein-like copolymers:

  • Implementing an appropriately coarse-grained model for bilayer membranes based on highly parallelized LAMPS-code.
  • Dynamics of lipids and extension to multi-component membranes consisting of lipids and cholesterol-like molecules.
  • Analysing the effects of charge and stiffness of lipids on the effective interaction potentials with nano-objects.
  • Understanding the influence of nano-objects on permeation, rupture and pore-formation.

Tasks and methodology

  • Implementing suitable coarse-grained models on LAMMPS using highly parallelized code and GPU-implementations. Simulating interactions with individual and many nano-objects.
  • Implementing electrostatic interactions and physiological environments (ionic strength) using most efficient algorithms and comparing various approaches. Implementing and developing methods to calculated effective interaction models between membranes and nano-objects.

Starting date

September 2014

Methods and techniques

Related research topics

Chanfei Su

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