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physics.chem-ph2026
DeltaDiff: Training-Free, Physics-Guided Machine Learning for Predicting Mutant Protein Structures
Yajie Cai, Yanbin Wang, Ming Chen
Determining mutant protein structures is critical for understanding the mechanistic roles of mutations in biochemical processes. However, experimental characterization and conventi…
physics.chem-ph2025
Constructing Generalized Sample Transition Probabilities with Biased Simulations
Yanbin Wang, Jakub Rydzewski, Ming Chen
In molecular dynamics (MD) simulations, accessing transition probabilities between states is crucial for understanding kinetic information, such as reaction paths and rates. Howeve…