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Analysis of nanoprobe penetration through a lipid bilayer

Fei Liu (MIT), Dan Wu (), Roger Kamm (MIT), ken Chen (Tsinghua University)

Computational Mechanics of Biomembranes

Mon 2:40 - 4:00

Barus-Holley 160

With the rapid development of nanotechnology and biotechnology, nanoscale structures are increasingly used in cellular biology. However, the interface between artificial materials and a biological membrane is not well understood. Here, we utilize the dissipative particle dynamics simulation method to study the interface when a nanoscale probe penetrates the cell membrane. The simulation shows that a hydrophilic probe generates a hydrophilic hole around the probe while a hydrophobic probe leads to a ‘T-junction’ state as some lipid molecules move towards the two ends of the probe. The method of constrained particles is applied to calculate the free energy and explain the causes of the different interfaces. Considering the hydrophilic/hydrophobic nature of the lipid bilayer, three other hydrophilic/hydrophobic patterns -- band pattern, axial pattern and random pattern -- are discussed. Both the free energy analysis and simulation studies show that the axial pattern and the random pattern can both minimize the variations in free energy with correspondingly smaller adverse effects on membrane function. In addition, probes with various radii and penetration velocities are tested, and similar interfaces are obtained.