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physics.comp-ph2026
Navigating committor landscape of biomolecules with a general pairwise interaction model
Jintu Zhang, Zichang Jin, Huifeng Zhao +5
Sampling rare conformation transitions between metastable states is a central challenge in atomistic simulations. While the committor function serve as an ideal reaction coordinate…
physics.comp-ph2025
Committors without Descriptors
Peilin Kang, Jintu Zhang, Enrico Trizio +2
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has be…
physics.comp-ph2025
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
Kai Zhu, Enrico Trizio, Jintu Zhang +4
Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constraine…