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physics.chem-ph2025★ 1 cited
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-ph2024
The Kramers turnover in terms of a macro-state projection on phase space
Luca Donati, Christof Schutte, Marcus Weber
We have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern mach…