What question did this study set out to answer?

The aim is to improve the generation of rare event pathways in molecular dynamics simulations.

PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories

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PathGennie reveals multiple ligand unbinding pathways in proteins, suggesting efficient molecular dynamics simulations.

The aim is to improve the generation of rare event pathways in molecular dynamics simulations.
Utilized PathGennie for direction-guided adaptive sampling of molecular pathways.
Generated ultrashort unbiased trajectories for rapid sampling.
Focused on ligand unbinding and protein folding processes.
Identified competing unbinding pathways for imatinib and T4 lysozyme.
Captured fast folding and unfolding transitions of proteins like Trp-cage.
PathGennie significantly accelerated convergence of rate constants compared to standard methods.

Maity et al. (2025) studied this question.

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