Nanoparticles of Various Degrees of Hydrophobicity Interacting with Lipid Membranes

J. Phys. Chem. Lett., 8, 4069–4076 (2017).
Chan-Fei Su, Holger Merlitz, Hauke Rabbel, and Jens-Uwe Sommer
Using coarse-grained molecular dynamics simulations, we study the passive translocation of nanoparticles with a size of about 1 nm and with tunable degrees of hydrophobicity through lipid bilayer membranes. We observe a window of translocation with a sharp maximum for nanoparticles […]

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Coarse-grained Molecular Dynamics

Coarse grained models are becoming increasingly popular to study systems of lipids and surfactants, which means reducing the number of degrees of freedom. Thus, in any coarse grained model there is a trade-off between accuracy in the description of the system and the gain in simulation time and length scales. Coarse grained models can be […]

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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 […]

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