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Lung cancer is the third most prevalent cancer, following breast cancer in women and prostate cancer in men. However, it remains the leading cause of cancer-related mortality. As treatment options have advanced, the significance of accurate diagnosis has increased, enabling targeted and more personalized therapeutic treatments.
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Interactions of polyelectrolytes (PEs) with proteins play a crucial role in numerous biological processes, such as the internalization of virus particles into host cells. Although docking, machine learning methods, and molecular dynamics (MD) simulations are utilized to estimate binding poses and binding free energies of small-molecule drugs to proteins, quantitative prediction of the binding thermodynamics of PE-based drugs presents a significant obstacle in computer-aided drug design. This is due to the sluggish dynamics of PEs caused by their size and strong charge-charge correlations.
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