Simulation of interaction between modified polysulfone membrane surface and blood protein interface

Author:

Yan Sheng1,Qiu Yun-Ren1

Affiliation:

1. Central South University

Abstract

Abstract

In this study, the adsorption mechanism of protein on functionalized modified polysulfone membrane was investigated by molecular dynamics method (MD). The interaction between different functionalized membrane surfaces and protein adsorption was revealed. The modified polysulfone membranes with different end-group chemical functional groups were prepared by chemical synthesis method. The orientation and spatial conformation changes of protein adsorption at molecular level were investigated by theoretical analysis, basic experiment and MD simulation. The results showed that BSA exhibited different variability and adsorption properties on the membrane modified with different functional groups. On the positively charged surface, BSA exhibits the most unstable configurational stability and is prone to non-specific structural changes. In addition, the surface charge effect leads to electrostatic repulsion between BSA, reducing the number of protein adsorption sites, which is consistent with the simulation and experimental characterization results. These MD simulation results are consistent with the experimental results, and provide a new design idea and support for the modification of blood compatible membrane materials.

Publisher

Springer Science and Business Media LLC

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