骨形态发生蛋白2在带电自组装单层膜上的吸附

doi:10.7523/j.issn.2095-6134.2017.01.008

摘要/Abstract

摘要：

骨形态发生蛋白2（BMP-2）在人体组织和器官的再生过程中起着重要的作用.利用分子动力学模拟（MD）的方法探究BMP-2在带正电荷和负电荷的自组装单层膜（SAMs）上的吸附情况.SAMs是由分子CH₃-（CH₂）₉-X组成，其末端官能团选择为SO₃^-和N（CH₃）₃⁺.模拟结果显示，尽管BMP-2带8个负电荷，在带负电和正电的表面都能被吸附.更有趣的是，发现蛋白的吸附强度还取决于BMP-2表面带电氨基酸的分布情况.此外，BMP-2吸附在正电荷表面后活性位点朝向表面，吸附在负电荷表面后活性位点朝向溶液.

关键词: 骨形态发生蛋白2, 自组装单层膜, 蛋白吸附, 分子动力学模拟

Abstract:

Bone morphogenetic protein-2 (BMP-2) plays a key role in regeneration of tissues and organs. In this work, we use molecular dynamics (MD) simulation to investigate the adsorption of a BMP-2 molecule on the negatively and positively charged self-assembled monolayers (SAMs). The model monolayers are formed by placing alkanethiols, CH₃-(CH₂)₉-X, where the terminal functional group X is assigned to SO₃^- and N(CH₃)₃⁺. Simulation results show that the BMP-2 molecule can be adsorbed on both the negatively and positively charged SAMs, even though the net charge of BMP-2 is -8e. Interestingly, we find that the adsorption strength also depends on the distribution of charged amino acid residues on protein surface. Moreover, the active site of BMP-2 is oriented toward the surface when it is adsorbed on the positively charged surface, whereas the active site of BMP-2 is oriented toward the solution when it is adsorbed on the negatively charged surface. This work provides a perspective into the interactions of BMP-2 with differently charged SAMs.

Key words: bone morphogenetic protein-2, self-assembled monolayers, protein adsorption, molecular dynamics simulation

中图分类号:

O642

王凤圣. 骨形态发生蛋白2在带电自组装单层膜上的吸附[J]. 中国科学院大学学报, 2017, 34(1): 55-63.

WANG Fengsheng. Adsorption of bone morphogenetic protein-2 on different self-assembled monolayers[J]. , 2017, 34(1): 55-63.

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