Supplements for "Understanding the interaction between a human transferrin receptor aptamer-short double stranded RNA conjugate and its cell membrane target by in silico methods"

Supplements for "Understanding the interaction between a human transferrin receptor aptamer-short double stranded RNA conjugate and its cell membrane target by in silico methods". This supplement includes the following files: 1. Structures of the most stable Protein-Aptamer complexes predicted from HADDOCK Haddock_Cluster1.pdb <br> Haddock_Cluster2.pdb <br> Haddock_Cluster3.pdb 2. Structure of the most stable conformation aligned with Protein-transferring complex PDB cluster1_aligned.pdb <br> transferrin_aligned.pdb 3. MM-GBSA decomposition analysis of the three replicas for Protein-Aptamer aptamer_new_rep01_Decomp.dat <br> aptamer_new_rep02_Decomp.dat <br> aptamer_new_rep03_Decomp.dat 4. MM-GBSA decomposition analysis of the three replicas for Protein-Aptamer-Conjugate<br> conjugate_new_rep01_Decomp.dat <br> conjugate_new_rep02_Decomp.dat <br> conjugate_new_rep03_Decomp.dat <br> <br> <br>本数据集为《通过计算机模拟方法解析人转铁蛋白受体适配体（aptamer）-短双链RNA缀合物与其细胞膜靶点的相互作用》一文的补充材料。本补充材料包含以下文件： 1. 经HADDOCK预测得到的最稳定蛋白质-适配体复合物结构，对应文件为Haddock_Cluster1.pdb、Haddock_Cluster2.pdb、Haddock_Cluster3.pdb 2. 与蛋白质-转铁蛋白复合物对齐后的最稳定构象结构，对应文件为cluster1_aligned.pdb、transferrin_aligned.pdb 3. 针对蛋白质-适配体的三次重复实验的MM-GBSA分解分析结果，对应文件为aptamer_new_rep01_Decomp.dat、aptamer_new_rep02_Decomp.dat、aptamer_new_rep03_Decomp.dat 4. 针对蛋白质-适配体-缀合物的三次重复实验的MM-GBSA分解分析结果，对应文件为conjugate_new_rep01_Decomp.dat、conjugate_new_rep02_Decomp.dat、conjugate_new_rep03_Decomp.dat