Theoretical and Simulation Studies on the Effect of Molecular Stiffness on Binding Kinetics of Membrane-Anchored Receptors And Ligands

ZHONG Chuhan; XU Guangkui

doi:10.21656/1000-0887.420262

Volume 42 Issue 10

Oct. 2021

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ZHONG Chuhan, XU Guangkui. Theoretical and Simulation Studies on the Effect of Molecular Stiffness on Binding Kinetics of Membrane-Anchored Receptors And Ligands[J]. Applied Mathematics and Mechanics, 2021, 42(10): 1091-1102. doi: 10.21656/1000-0887.420262

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Theoretical and Simulation Studies on the Effect of Molecular Stiffness on Binding Kinetics of Membrane-Anchored Receptors And Ligands

doi: 10.21656/1000-0887.420262

ZHONG Chuhan,
XU Guangkui^,

Laboratory for Multiscale Mechanics and Medical Science, School of Aerospace Engineering, Xi’an Jiaotong University, Xi’an 710049, P.R.China

Funds:

The National Natural Science Foundation of China(12072252)

Received Date: 2021-09-02
Rev Recd Date: 2021-09-18
Publish Date: 2021-10-01

Abstract

Abstract

Cell adhesion plays an important role in most biological processes in human body. Cell adhesion is mainly determined by the binding kinetics of specific molecules (called receptors and ligands) anchored on the cell membrane. Although it is known that the binding relation of specific molecules is affected by various factors as external forces and cell membrane fluctuations, it is still unclear how the molecular stiffness affects the binding relation between the membrane-anchored receptors and ligands. Recent studies on the strong infectivity of the coronavirus have shown the importance of specific molecular stiffness to the adhesion between virus and cells. Here, we develop a coarse-grained model of biomembrane adhesion, and use molecular simulation and theoretical analysis to reveal the role of molecular stiffness in adhesion. The results show that there is always an optimal membrane and an optimal molecular stiffness value, and the adhesion molecular affinity and binding kinetic parameters reach the maximum. This study can not only deepen the understanding of cell adhesion, but also help guide drug design and vaccine development.
- molecular stiffness,
- binding affinity,
- binding kinetics,
- membrane separation,
- cell adhesion

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References(40)

References

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