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Artificial Intelligence in Aptamer-Target Binding Prediction

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Summary: This study utilized molecular dynamics simulations to investigate the dynamic interactions of thrombin with aptamers TBA and HD22_27mer in binary/ternary complexes, revealing the mechanism of stabilization of these complexes in a crystal-free environment. The dynamics analysis indicated a communication between the exosites in different thrombin binding states, providing insights into the cooperativity of TBA/HD22_27mer binding experimentally detected.

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