3 papers
physics.chem-ph2026
Electronic Collective Variables for Chemical Reactions
YaoKun Lei, Yi Isaac Yang
Chemical reaction sampling critically depends on collective variables (CVs) that capture the slow degrees of freedom governing reactive transformations. However, existing reaction…
physics.chem-ph2025
Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework
Cheng Fan, Maodong Li, Sihao Yuan +4
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular…
physics.comp-ph2025
A Sinking Approach to Explore Arbitrary Areas in Free Energy Landscapes
Zhijun Pan, Maodong Li, Dechin Chen +1
To address the time-scale limitations in molecular dynamics (MD) simulations, numerous enhanced sampling methods have been developed to expedite the exploration of complex free ene…