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Enhanced effect of dimension of receptor-ligand complex and depletion effect on receptor-mediated endocytosis of nanoparticles

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Chinese Physics B 2017年第12期26卷 48-54页

作者：刘野高庆庆刘益军赵闯毛宗良胡林刘艳辉 College of Physics Guizhou University CAS Key Laboratory for Mechanical Behavior and Design of Materials University of Science and Technology of China

We present an extended analytical model including the depletion effect and the dimension of ligand-receptor complex, aiming to elucidate their influences on endocytosis of spherocylindrical nanoparticles （NPs）. It is found that the dimension of ligand-receptor complex （δ） and the depletion effect interrelatedly govern the optimal conditions of NP endocytosis. The endocytosis phase diagram constructed in the space of NP radius and relative aspect ratio indicates that the endocytosis of NP is enhanced evidently by reducing the optimal radius and the threshold radius of endocytosed NP. Meanwhile, through thermodynamic and kinetic analysis of the diffusion of receptors, the dependence of diffusion length on depletion effect and the dimension of ligand-receptor complex can be identified in great detail. For small aspect ratio, diffusion length decreases with increasing concentration c of small bioparticles in cellular environment. Endocytosis speed corresponding to large radius R and high concentration c of small bioparticles strongly depends on the increasing （2r-δ）. These results may show some highlights into the conscious design of NPs for diagnostic agents and therapeutic drug delivery applications.

关键词： cellular uptake depletion effect dimension of receptor-ligand complex elasticity theory

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A Simple and effective Boundary Model in Nonequilibrium Molecular Dynamics Method

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Chinese Journal of Polymer Science 2016年第9期34卷 1150-1157页

作者： Cui-liu Fu 孙昭艳 State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022 China Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters College of Physical Science and Technology Yili Normal University Yining 835000 China

Abstract We propose a simple and effective boundary model in a nonequilibrium molecular dynamics （NEMD） simulation to study the out-of-equilibrium dynamics of polymer fluids. The present boundary model can effectively weaken the depletion effect and the slip effect near the boundary, and remove the unwanted heat instantly. The validity of the boundary model is checked by investigating the flow behavior of dilute polymer solution driven by an external force. Reasonable density distributions of both polymer and solvent particles, velocity profiles of the solvent and temperature profiles of the system are obtained. Furthermore, the studied polymer chain shows a cross-streaming migration towards center of the tube, which is consistent with that predicted in previous literatures. These numerical results give powerful evidences for the validity of the present boundary model. Besides, the boundary model can also be used in other flows in addition to the Poiseuille flow.

关键词： Boundary condition depletion effect Velocity profile Density distribution Nonequilibrium moleculardynamics.

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Understanding protein diffusion in polymer solutions: A hydration with depletion model

Understanding protein diffusion in polymer solutions: A hydr...

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第十三届全国量子化学会议

作者： Xiaoqing Feng Nanrong Zhao College of Chemistry Sichuan University

Understanding diffusion of proteins in polymer solutions is of ubiquitous importance for modeling processes in vivo. We present a theoretical framework to analyze the decoupling of translational and rotational diffusion of globular proteins in semidilute polymer solutions. The protein is modeled as a spherical particle with an effective hydrodynamic radius, enveloped by a depletion layer. Based on the scaling formula of macroscopic viscosity for polymer solutions as well as the mean-field theory for the depletion effect, and following the scheme of classical fluid mechanics, we numerically evaluated the translational and rotational diffusion coefficients of proteins in poly（ethylene glycol） PEG and dextran solutions. Our theoretical results can fully reproduce the decoupling between translational and rotational diffusion observed in the experiments.

关键词： Protein diffusion polymer solutions depletion effect hydration

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