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physics.comp-ph2025★ 1 cited
Breaking the Timescale Barrier: Generative Discovery of Conformational Free-Energy Landscapes and Transition Pathways
Chenyu Tang, Mayank Prakash Pandey, Cheng Giuseppe Chen +3
Molecular transitions -- such as protein folding, allostery, and membrane transport -- are central to biology yet remain notoriously difficult to simulate. Their intrinsic rarity p…
physics.chem-ph2025
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
Maximilian X. Tiefenbacher, Brigitta Bachmair, Cheng Giuseppe Chen +4
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the…