基于分子动力学的碳基纳米颗粒与氨基酸的曲率驱动相互作用研究
Molecular Dynamics Study of the Curvature-Driven Interactions between Carbon-Based Nanoparticles and Amino Acids.
机构信息
T-Life Research Center, State Key Laboratory of Surface Physics, Department of Physics, Fudan University, Shanghai 200433, China.
Zhejiang Lab, Nanhu-Kechuang Avenue, Yuhang District, Hangzhou 310000, China.
出版信息
Molecules. 2023 Jan 4;28(2):482. doi: 10.3390/molecules28020482.
We researched the interaction between six representative carbon-based nanoparticles (CBNs) and 20 standard amino acids through all-atom molecular dynamics simulations. The six carbon-based nanoparticles are fullerene(C60), CNT55L3, CNT1010L3, CNT1515L3, CNT2020L3, and two-dimensional graphene (graphene33). Their curvatures decrease sequentially, and all of the CNTs are single-walled carbon nanotubes. We observed that as the curvature of CBNs decreases, the adsorption effect of the 20 amino acids with them has an increasing trend. In addition, we also used multi-dimensional clustering to analyze the adsorption effects of 20 amino acids on six carbon-based nanoparticles. We observed that the π-π interaction still plays an extremely important role in the adsorption of amino acids on carbon-based nanoparticles. Individual long-chain amino acids and "Benzene-like" Pro also have a strong adsorption effect on carbon-based nanoparticles.
我们通过全原子分子动力学模拟研究了六种代表性的碳基纳米粒子（CBN）与 20 种标准氨基酸之间的相互作用。这六种碳基纳米粒子分别为富勒烯（C60）、CNT55L3、CNT1010L3、CNT1515L3、CNT2020L3 和二维石墨烯（graphene33）。它们的曲率依次降低，并且所有的 CNT 均为单壁碳纳米管。我们观察到，随着 CBN 曲率的降低，20 种氨基酸与它们的吸附作用呈上升趋势。此外，我们还使用多维聚类分析了 20 种氨基酸对六种碳基纳米粒子的吸附作用。我们观察到，π-π 相互作用在氨基酸对碳基纳米粒子的吸附中仍然起着极其重要的作用。个别长链氨基酸和“苯样”脯氨酸对碳基纳米粒子也具有很强的吸附作用。
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