Coarse-grained simulations on interactions between spectrins and phase-separated lipid bilayers

doi:10.1088/1674-1056/abf129

中国物理B ›› 2021, Vol. 30 ›› Issue (6): 68701-068701.doi: 10.1088/1674-1056/abf129

Coarse-grained simulations on interactions between spectrins and phase-separated lipid bilayers

Xuegui Lin(林雪桂)¹, Xiaojie Chen(陈晓洁)², and Qing Liang(梁清)^1,†

1 Center for Statistical and Theoretical Condensed Matter Physics and Department of Physics, Zhejiang Normal University, Jinhua 321004, China;
2 Department of Industrial Automation, Guangdong Polytechnic College, Zhaoqing 526100, China

收稿日期:2021-02-17 修回日期:2021-03-14 接受日期:2021-03-24 出版日期:2021-05-18 发布日期:2021-06-09
通讯作者: Qing Liang E-mail:qliang@zjnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11674287) and Zhejiang Provincial Natural Science Foundation of China (Grant No. LY19A040009).

Coarse-grained simulations on interactions between spectrins and phase-separated lipid bilayers

Xuegui Lin(林雪桂)¹, Xiaojie Chen(陈晓洁)², and Qing Liang(梁清)^1,†

1 Center for Statistical and Theoretical Condensed Matter Physics and Department of Physics, Zhejiang Normal University, Jinhua 321004, China;
2 Department of Industrial Automation, Guangdong Polytechnic College, Zhaoqing 526100, China

Received:2021-02-17 Revised:2021-03-14 Accepted:2021-03-24 Online:2021-05-18 Published:2021-06-09
Contact: Qing Liang E-mail:qliang@zjnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11674287) and Zhejiang Provincial Natural Science Foundation of China (Grant No. LY19A040009).

摘要/Abstract

摘要： Spectrin, the principal protein of the cytoskeleton of erythrocyte, plays a crucial role in the stability and flexibility of the plasma membrane of erythrocyte. In this work, we investigate the interactions between spectrins and phase-separated lipid bilayers using coarse-grained molecular dynamics simulation. We focus on the preference of spectrins with different lipids, the effects of the anionic lipids and the residue mutation on the interactions between spectrins and the lipid bilayers. The results indicate that spectrins prefer to contact with phosphatidylethanolamine (PE) lipids rather than with phosphatidylcholine (PC) lipids, and tend to contact with the liquid-disordered (Ld) domains enriched in unsaturated PE. Additionally, the anionic lipids, which show specific interaction with the positively charged or polar amino acids on the surface of the spectrins, can enhance the attraction between the spectrins and lipid domains. The mutation leads to the decrease of the structural stability of spectrins and increases the curvature of the lipid bilayer. This work provides some theoretical insights into understanding the erythrocyte structure and the mechanism of some blood diseases.

关键词: protein, lipid bilayer, interaction, molecular dynamics simulation

Abstract: Spectrin, the principal protein of the cytoskeleton of erythrocyte, plays a crucial role in the stability and flexibility of the plasma membrane of erythrocyte. In this work, we investigate the interactions between spectrins and phase-separated lipid bilayers using coarse-grained molecular dynamics simulation. We focus on the preference of spectrins with different lipids, the effects of the anionic lipids and the residue mutation on the interactions between spectrins and the lipid bilayers. The results indicate that spectrins prefer to contact with phosphatidylethanolamine (PE) lipids rather than with phosphatidylcholine (PC) lipids, and tend to contact with the liquid-disordered (Ld) domains enriched in unsaturated PE. Additionally, the anionic lipids, which show specific interaction with the positively charged or polar amino acids on the surface of the spectrins, can enhance the attraction between the spectrins and lipid domains. The mutation leads to the decrease of the structural stability of spectrins and increases the curvature of the lipid bilayer. This work provides some theoretical insights into understanding the erythrocyte structure and the mechanism of some blood diseases.

Key words: protein, lipid bilayer, interaction, molecular dynamics simulation

中图分类号: (Membranes, bilayers, and vesicles)

87.16.D-

87.15.kt (Protein-membrane interactions) 87.15.ap (Molecular dynamics simulation) 87.14.ep (Membrane proteins)

Xuegui Lin(林雪桂), Xiaojie Chen(陈晓洁), and Qing Liang(梁清). Coarse-grained simulations on interactions between spectrins and phase-separated lipid bilayers[J]. 中国物理B, 2021, 30(6): 68701-068701.

Xuegui Lin(林雪桂), Xiaojie Chen(陈晓洁), and Qing Liang(梁清). Coarse-grained simulations on interactions between spectrins and phase-separated lipid bilayers[J]. Chin. Phys. B, 2021, 30(6): 68701-068701.

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Coarse-grained simulations on interactions between spectrins and phase-separated lipid bilayers

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