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Molecular Dynamics Simulation

A computational method that models how atoms and molecules move over time under physical forces, used to study materials, enzymes, and biomolecules.

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Simulations link the ligands a Bacillus enzyme holds to how open its shape is

Shibaura Institute of Technology simulations of Bacillus subtilis PyNP retained bound ligands in 75.6% of closed-shape trajectories against 55.1% of open ones. The result informs nucleoside-analog drug design, though it measures how ligands bind and stops short of the reaction itself.

Publishers:phys.org

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