2 papers
physics.chem-ph2025
Revealing the Atomistic Mechanism of Rare Events in Molecular Dynamics
Jakob J. Kresse, Alexander Sikorski, Marcus Weber
Interpretable reaction coordinates are essential for understanding rare conformational transitions in molecular dynamics. The Atomistic Mechanism Of Rare Events in Molecular Dynami…
physics.chem-ph2025
Topological analysis reveals multiple pathways in molecular dynamics
Luca Donati, Surahit Chewle, Dominik St. Pierre +2
Molecular Dynamics simulations are essential tools for understanding the dynamic behavior of biomolecules, yet extracting meaningful molecular pathways from these simulations remai…