Molecular Recognition of Binding Site for the Geometrical Flexibility of Bioactive Ligands

通过配体与受体蛋白结合位点的结合过程，配体与受体蛋白的结构相互诱导形成三维互补，从而导致结构的变化。在使用分子动力学方法等的模拟技术进行分析时，需要计算统计热力学中的有效频率。虽然当在一个关联变化的组合的第4维上捕捉到空间瞬间时，通过计算覆盖它的空间的快照来验证网络结构数据时，需要相当大的存储容量此时，对蛋白质结构进行分析，并分析这些相互关系，与模拟的重复相比，计算负荷迅速降低，因为每个路线的计算频率像在统计上变得有效一样，通过一次计算频率完成。蛋白质结构中的动态空间 关于我们 蛋白质分子和配体在特定的第四维空间上覆盖它的空间快照的生成中计算，并且可以应用用于验证空间组合的技术。然后，通过计算Monte Carlo来生成分子的构象，以阐明分子结构的动态间隔，构建内部坐标，在时间上用主成分分析法构造出产生独立解空间的系统。当详细检查该计算结果时，对于具有环结构的化合物，明确了出现了与环结构的特征相对应的溶液空间。然后，通过在三维图形中捕捉蛋白质结构与解空间的关系，阐明了一个估计具有较复杂蛋白质结构的物质的解空间拓扑的数学原理。少

The structure changes through the process of the ligand bindings to the binding site of the receptor proteins and the structure of ligand induced a three-dimensional complementarity mutually. The computation of the significant frequency in the statistical thermodynamics when this is analyzed by using the simulation technique of the molecular dynamics method etc. is required.However, though the equivalent large memory capacity is needed when the network structure data approved by calculating the snap shot of the space covering it when the moment of the space momentarily is caught at 4th Dimension of the combination of an affiliated change at that time with the protein structure, and analyzing those interrelations is analyzed, the calculation load decreases rapidly compared with the repetition of the simulation because the calculation frequency of each route like becoming statistically effective it is finished by the calculation frequency once. A dynamic space in the protein structure of … More the protein molecule and the ligand is calculated in the generation of the snap shot of the space covering it at the particular 4th Dimension, and the technique for verifying the spatial combination can be applied.Then, Conformation of the molecule was generated covering it by calculating Monte Carlo to clarify what one dynamic spaced about a molecular structure, the internal coordinates were constructed, and the system that generated an independent solution space was constructed with the principal ingredient analysis at time. When this calculation result was examined in detail, it was clarified to the compound with the ring structure that the solution space corresponding to the characteristic of the ring structure appeared. Then, a mathematical principle that estimated the topology of the solution space of the material that had a more complex protein structure was clarified by catching the relation between the structure and the solution space as the phase geometrical in three dimension figure. Less