most citedRe-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge

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physics.comp-ph2024

Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm

Jintu Zhang, Odin Zhang, Luigi Bonati +1

Rare event sampling is a central problem in modern computational chemistry research. Among the existing methods, transition path sampling (TPS) can generate unbiased representation…