Posts by Chanfei Su published at ITN SNAL - Marie Curie Initial Training Network

Nanoparticles of Various Degrees of Hydrophobicity Interacting with Lipid Membranes

Chanfei Su — Mon, 28 Aug 2017 15:15:02 +0000

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 having a hydrophobicity in between hydrophilic and hydrophobic. Passive translocation can be identified as diffusive motion of individual particles in a free energy landscape. By combining direct sampling with umbrella-sampling techniques we calculate the free energy landscape for nanoparticles covering a wide range

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Coarse-grained Molecular Dynamics

Chanfei Su — Fri, 05 Dec 2014 15:00:26 +0000

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 either on-lattice or off-lattice. The off-lattice model allows to include some properties more easily such as spherical particles or hydrodynamics. Smit et al1,2 have proposed a off-lattice model for an oil-water-surfactant system, in which micelles made of amphiphilic molecules form spontaneously in the water phase

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

Chanfei Su — Thu, 05 Dec 2013 14:50:55 +0000

Theoretical physics, theory in soft matter, computer simulations Contact Chanfei Su Objectives 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

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