3 papers
physics.chem-ph2026
Learning multistate kinetics with a variational multistate committor network
Chenyu Tang, Cheng Giuseppe Chen, Benoît Roux +1
The long-time dynamics of complex molecular systems often involves rare transitions across networks of metastable states. Building on transition-path theory, which provides a rigor…
physics.comp-ph2025
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
Cheng Giuseppe Chen, Chenyu Tang, Alberto Megías +4
The discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have…
q-bio.BM2024
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…