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利用同源模建方法，以ＴＮＦＲ５５受体胞外区的晶体结构为参考模板，预测了ＴＮＦＲ７５受体胞外区Ｃｙｓ１８～Ｐｈｅ１４７片段的三维结构．根据Ｒ５５受体胞外区与ＬＴ相结合的复合物的晶体结构，预测了ＴＮＦ与Ｒ５５及Ｒ７５胞外区的复合物的三维结构，模拟了ＴＮＦ与受体之间的相互作用．由于ＴＮＦ与受体的作用形式是三聚体对三聚体，因此在模拟ＴＮＦ与受体相互作用时选择了包括一个非对称的ＴＮＦ三聚体和一个受体（Ｒ５５或Ｒ７５）单体的模拟系统．结合已有的突变体实验结果，利用计算机模拟分析手段，发现了一些ＴＮＦ突变体之所以具有受体选择性的三维结构基础和发挥了关键作用的氨基酸残基以及这些残基之间的主要作用形式．研究深化了对已有的突变体实验结果的认识，建立了不同的实验结果之间的内在关联，为以后有目的的新型突变体设计和实验研究打下了基础．
Using the homology modeling method, the crystal structure of the TNFR55 receptor extracellular domain was used as a reference template to predict the three-dimensional structure of the Cys18 ~ Phe147 fragment in the extracellular domain of TNFR75 receptor. Based on the crystal structure of the complex bound to the extracellular region of R55 receptor and LT, the three-dimensional structure of the complex between TNF and the extracellular region of R55 and R75 was predicted and the interaction between TNF and receptor was simulated. Since the interaction of TNF with the receptor is a trimer to trimer, the inclusion of an asymmetric TNF trimer and an acceptor (R55 or R75) monomer in mimicking the interaction of TNF with the receptor Simulation system. Combined with the experimental results of the existing mutants, the use of computer simulation analysis found that some TNF mutants have receptor-selective three-dimensional structural basis and play a key role in the amino acid residues and the main role of these residues form. The research deepens the understanding of the experimental results of the existing mutants and establishes the internal correlation between the different experimental results, which lays the foundation for the design and experimental study of the new targeted mutants.