Quantum Graph-Based Differential Models For Dynamic Analysis Of Protein-Protein Interaction Networks
Keywords:
Quantum Graph Theory, Protein-Protein Interaction Networks, Differential Equations, Dynamic Network Analysis, Quantum State Transitions, Biological Network Modeling, Molecular Pathways, System Dynamics,, Biomarker Discovery, Drug Target IdentificationAbstract
Understanding Protein-Protein Interaction (PPI) networks is essential for comprehending intricate biological processes, such as disease development and cellular functions. Due to the dynamic and non-linear nature of these connections, modelling and analysing such complex networks is extremely challenging. Existing graph-based frameworks often fail to capture the stochastic behaviour and quantum-level uncertainty inherent in biological structures. This study enhances the dynamic assessment of PPI systems by introducing Quantum Graph-Based Differential Models (QGDM) to overcome these limitations. The proposed method incorporates quantitative transitions between states and probabilistic behaviour in biological systems while modelling time-evolving interactions using inequality equations and classical graph theory concepts. The process involves constructing quantum graphs to represent PPI systems and applying quantum linear equations to describe the structure of interactions. By integrating quantum effects, the model improves predictions of system shifts, leading to a better understanding of biological pathways and system responses. The goal is to provide a more accurate framework for identifying key proteins and predicting the impact of network modifications on functionality. The effectiveness of the proposed model is validated through experimental simulations using real PPI datasets demonstrating enhanced prediction accuracy and resilience compared to traditional methods. The findings indicate a significant improvement in identifying critical nodes and capturing dynamic transitions, paving the way for more effective pharmacological target selection and biomarker development. By addressing key shortcomings of conventional models, this innovative integration of quantum graph concepts and differential modelling offers approach to understanding and analysing biological systems.
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References
Zhou, Z., & Hu, G. (2024). Applications of graph theory in studying protein structure, dynamics, and interactions. Journal of Mathematical Chemistry, 62(10), 2562-2580.
Li, M., & Chen, G. (2024). Modeling Biological Networks: A Systematic Review of Computational Approaches to Network Dynamics. Computational Molecular Biology, 14.
Muzio, G. (2024). New graph learning approaches for exploring gene and protein function (Doctoral dissertation, ETH Zurich).
Park, J., Hwang, W., Lee, S., Lee, H. C., MacMahon, M., Zilbauer, M., & Han, N. (2025). Advancing Understanding of Long COVID Pathophysiology through Quantum Walk-Based Network Analysis. arXiv preprint arXiv:2501.15208.
Weidner, F. (2024). Classical and quantum-mechanical algorithmic approaches for exploring the dynamics of Boolean networks (Doctoral dissertation, Universität Ulm).
Grassmann, G., Miotto, M., Desantis, F., Di Rienzo, L., Tartaglia, G. G., Pastore, A., ... & Milanetti, E. (2024). Computational approaches to predict protein–protein interactions in crowded cellular environments. Chemical Reviews, 124(7), 3932-3977.
Nandi, S., Bhaduri, S., Das, D., Ghosh, P., Mandal, M., & Mitra, P. (2024). Deciphering the lexicon of protein targets: a review on multifaceted drug discovery in the era of artificial intelligence. Molecular Pharmaceutics, 21(4), 1563-1590.
Sicherman, A., & Radinsky, K. (2025). ReactEmbed: A Cross-Domain Framework for Protein-Molecule Representation Learning via Biochemical Reaction Networks. arXiv preprint arXiv:2501.18278.
Han, J., Cen, J., Wu, L., Li, Z., Kong, X., Jiao, R., ... & Huang, W. (2024). A survey of geometric graph neural networks: Data structures, models and applications. arXiv preprint arXiv:2403.00485.
Sladek, V., Artiushenko, P. V., & Fedorov, D. G. (2024). Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems. Journal of Chemical Information and Modeling, 64(19), 7602-7615.
Corso, G., Stark, H., Jegelka, S., Jaakkola, T., & Barzilay, R. (2024). Graph neural networks. Nature Reviews Methods Primers, 4(1), 17.
Ekle, O. A., & Eberle, W. (2024). Anomaly detection in dynamic graphs: A comprehensive survey. ACM Transactions on Knowledge Discovery from Data, 18(8), 1-44.
Alakhdar, A., Poczos, B., & Washburn, N. (2024). Diffusion models in de novo drug design. Journal of Chemical Information and Modeling, 64(19), 7238-7256.
Xu, Y., Huang, H., & State, R. (2024, September). CTQW-GraphSAGE: Trainabel Continuous-Time Quantum Walk On Graph. In International Conference on Artificial Neural Networks (pp. 79-92). Cham: Springer Nature Switzerland.
Jiang, F., Guo, Y., Ma, H., Na, S., Zhong, W., Han, Y., ... & Huang, J. (2024). GTE: a graph learning framework for prediction of T-cell receptors and epitopes binding specificity. Briefings in Bioinformatics, 25(4), bbae343.
Xie, J., Zhao, Y., & Fu, T. (2024). DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning. arXiv preprint arXiv:2410.02023.
Wu, H., Liu, J., Zhang, R., Lu, Y., Cui, G., Cui, Z., & Ding, Y. (2024). A review of deep learning methods for ligand based drug virtual screening. Fundamental Research.
Vrahatis, A. G., Lazaros, K., & Kotsiantis, S. (2024). Graph attention networks: a comprehensive review of methods and applications. Future Internet, 16(9), 318.
Kim, D. N., McNaughton, A. D., & Kumar, N. (2024). Leveraging artificial intelligence to expedite antibody design and enhance antibody–antigen interactions. Bioengineering, 11(2), 185.
Ding, J., Liu, C., Zheng, Y., Zhang, Y., Yu, Z., Li, R., ... & Li, Y. (2024). Artificial intelligence for complex network: Potential, methodology and application. arXiv preprint arXiv:2402.16887.
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