The Use of Molecular Dynamics Simulation Method to Quantitatively Evaluate the Affinity between HBV Antigen T Cell Epitope Peptides and HLA-A Molecules

Chronic hepatitis B virus (HBV), a potentially life-threatening liver disease, makes people vulnerable to serious diseases such as cancer. T lymphocytes play a crucial role in clearing HBV virus, while the pathway depends on the strong binding of T cell epitope peptide and HLA. However, the experimental identification of HLA-restricted HBV antigenic peptides is extremely time-consuming. In this study, we provide a novel prediction strategy based on structure to assess the affinity between the HBV antigenic peptide and HLA molecule. We used residue scanning, peptide docking and molecular dynamics methods to obtain the molecular docking model of HBV peptide and HLA, and then adopted the MM-GBSA method to calculate the binding affinity of the HBV peptide–HLA complex. Overall, we collected 59 structures of HLA-A from Protein Data Bank, and finally obtained 352 numerical affinity results to figure out the optimal bind choice between the HLA-A molecules and 45 HBV T cell epitope peptides. The results were highly consistent with the qualitative affinity level determined by the competitive peptide binding assay, which confirmed that our affinity prediction process based on an HLA structure is accurate and also proved that the homologous modeling strategy for HLA-A molecules in this study was reliable. Hence, our work highlights an effective way by which to predict and screen for HLA-peptide binding that would improve the treatment of HBV infection.     

Insights into the Reaction Network and Mechanism of Green Aerobic Oxidative Esterification of Methacrolein over Different Heterogeneous Catalysts

The oxidative esterification of methacrolein (MAL) is an important way to prepare high-valued methyl methacrylate (MMA), but this process is ultra-complex due t...     

In Situ Fully Light‐Driven Switching of Superhydrophobic Adhesion

An in situ fully light‐driven switching of superhydrophobic adhesion is demonstrated based on simply spin‐coating a hydrophobic azo‐polymer on an optimized micro‐nanopost arrayed silicon substrate. Furthermore, the detailed designing principles are discussed, which might shed light on efficient exploitation of superhydrophobic liquid/solid interfaces for smart microfluidic control.     

影响挠性印制板插入损耗的几种因素

文章采用三层板叠构对高频通信用挠性印制板(FPCB)的插损进行测试对比,从制造FPCB的材料种类、材料厚度、胶层厚度、仿真设计、信号线过孔类型、盲孔质量,以及信号线阻抗值大小等多个因素总结出对最高频率到20GHz信号插损的影响.     

两栖车载减摇控制系统探讨

提出了减摇鳍控制系统在两栖战斗车辆上应用的方案,介绍了减摇控制系统的技术特点,探讨并分析了其工作原理和实现方法及利用MATLAB对两栖战斗车辆减摇鳍控制系统进行仿真的可行性。     

Interfacial Oxides Evolution of High-Speed Steel Joints by Hot-Compression Bonding

The interfacial oxidation behavior of Cr4 Mo4 V high-speed steel(HSS) joints undergoing hot-compression bonding was investigated by using optical microscopy(OM),scanning electron microscopy(SEM),and transmission electron microscopy(TEM).In the heating and holding processes,dispersed rod-like and granular δ-Al₂ O₃ oxides were formed at the interface and in the matrix near the interface due to the selective oxidation and internal oxidation of Al,while irregular Si-Al-O compou...     

汽车产品开发体系研究

汽车已经成为现代物质文明的一种象征和人类生活中不可缺少的部分，而汽车在一个国家的普及程度，也成为衡量其工业化的重要标志．本文论述了国内外汽车产品发展状况和汽车产品的开发体系．     

火炮炮膛免启封封存膜对内弹道性能的影响

针对新研制的火炮炮膛免启封封存膜在榴弹射击过程中对内弹道性能造成的影响，进行了数学建模分析，对模型采用经典内弹道学理论进行求解，得出在不同膜厚情况下的膛内压力曲线，与正常射击情况比较后，认为对内弹道性能影响可忽略，对封存膜的推广应用提供了一定的理论依据。     

光子晶体光纤飞秒激光技术研究进展

光子晶体光纤自诞生至今的十几年来得到了快速发展,不同结构和各具特色的光子晶体光纤层出不穷。以应用于飞秒激光技术的各种光子晶体光纤为主线,介绍了目前基于光子晶体光纤飞秒激光技术的实验研究进展,尤其是高功率、高能量飞秒激光系统的研究现状和发展方向。