Research

Interactions of Amphiphilic Triblock Copolymers with Lipid Membranes: Modes of Interaction and Effect on Permeability Examined by Generic Monte Carlo Simulations

Soft Matter, DOI: 10.1021/acs.macromol.5b00720 (2015)
Hauke Rabbel, Marco Werner, and Jens-Uwe Sommer

We investigate interactions of linear amphiphilic ABA triblock copolymers with lipid bilayer membranes by means of Monte Carlo simulations in a generic coarse-grained model. The polymers have hydrophilic A-blocks and B-blocks of varying hydrophobicity. The effect of different conformational states of the polymer on the induced […]

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Dresden: courses on general polymer theory and simulation

13 April 2016. Core training courses will cover such topics as methodology, models, and statistical estimation and hypothesis tests. Essential background and computational models for modelling lipid bilayers and their interactions with nano-objects will also be provided.
Given the large differences in background between experimental and theoretical/computational ESRs, training courses will aim to highlight these two areas at […]

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Translocation and Induced Permeability of Random Amphiphilic Copolymers Interacting with Lipid Bilayer Membranes

Biomacromolecules, (2014) Article ASAP DOI: 10.1021/bm501266x

Marco Werner  and Jens-Uwe Sommer
We investigate adsorption and passive translocation of random amphiphilic copolymers interacting with a self-assembled lipid bilayer membrane. By using the bond fluctuation model with explicit solvent, we consider random copolymers under variation of the fraction, H̅, of hydrophobic sites and chain length. Our results indicate a point of […]

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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
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 […]

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ESR3-D: Monte Carlo simulations of lipid membranes and their interactions with copolymers

Theoretical physics, theory in soft matter, computer simulations
Contact
Ankush Checkervarty
Objectives
The challenge of this project is to rationalize the inter effective interactions between amphiphilic copolymers and self-organized lipid bilayer membranes using coarse-grained Monte Carlo methods:

Analyze the effect of many copolymers interacting with a fluctuating membrane
Finding copolymer sequences which match particular tasks such as increasing permeation or disruption
Simulating membranes […]

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Critical adsorption controls translocation of polymer chain through lipid bilayers and permeation of solvent

J.-U. Sommer, M. Werner and V. A. Baulin

Europhysics Letters, 98, 18003 (2012)

Monte Carlo simulations using an explicit solvent model indicate a new pathway for translocation of a polymer chain through a lipid bilayer. We consider a polymer chain composed of repeat units with a given hydrophobicity and a coarse-grained model of a lipid bilayer in […]

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