A Study Of Allosteric Path Discovery Algorithm Based On Protein Dynamic Structure Evolution Analysis

Proteins are one of the most important macromolecules in living organisms,and most of the life activities in living organisms can be explained by the regulation of the activity of different functional proteins in living organisms.The discovery of allosteric pathways in proteins is of great significance for the development of new drugs.However,due to the lack of a systematic database for storing data related to the allosteric paths,the research can only be conducted by manual screening,which further increases the difficulty of studying the allosteric paths.The traditional method of calculating allosteric pathways based on dynamic information networks is mainly to construct correlation networks by calculating the dynamic cross-correlation between amino acid residues in proteins.This method is simple in terms of dynamic information and does not take into account the biological characteristics of the protein system,resulting in low accuracy and poor interpretability of the calculation results.The protein allosteric network analysis tools based on the above algorithms generally have problems such as complicated input preparation,insufficient visualization and poor interaction experience.To address the above problems,thesis has conducted a systematic research and exploration,and the main contributions include:(1)Thesis proposing a protein allosteric path algorithm based on region compartmentalization,analyzes and summarizes the dynamic information data of protein,and proposing the concept of protein allosteric network sequence diagram.It uses the regional division technology based on local centrality to divide proteins reasonably,analyzes the changing regions of protein allosteric network and updates them dynamically based on the sequence diagram of the transformation network.The protein dynamic information was used to effectively calculate the allosteric pathway.Experimental results show that the algorithm has good time performance and scalability,and the calculation accuracy is greatly improved.(2)The allosteric path algorithm based on protein structure information is proposed.Based on the protein allosteric path algorithm based on region division,the secondary structure information of protein is considered comprehensively to solve the problem of losing too much biological information in protein dynamic network,and the region division priority interface is proposed to enable users to add multi-level protein information.Finally,the change region of the protein allosteric network is dynamically updated based on the allosteric network sequence map to realize the calculation of allosteric paths.The experimental results show that the algorithm has better time performance and scalability,and further improvement in computational accuracy.(3)A new protein allosteric network analysis platform was designed and developed,which not only combined with the importance indicators of nodes in the information network,but also used some design ideas of the existing development tools for reference.The construction of protein allosteric network and the analysis of network properties are designed and implemented to solve the problems of complex input preparation,insufficient visualization analysis and poor interaction experience in current analysis tools.Through the experimental simulation,it is proved that the allosteric network analysis platform has better stability and more functional modules.