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physics.comp-ph2025
Great Restraining Wall in Multidimensional Collective Variable Space
Zhijun Pan, Maodong Li, Dechin Chen +1
Enhanced sampling methods are pivotal for exploring rare events in molecular dynamics (MD), yet face challenges in high-dimensional collective variable (CV) spaces where exhaustive…
physics.comp-ph2024
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…