3 papers
physics.comp-ph2026
A Novel 4-D Dataset Paradigm for Studying Complete Ligand-Protein Dissociation Dynamics
Maodong Li, Jiying Zhang, Zhe Wang +7
The kinetics and dynamics of drug-protein binding and dissociation are crucial to understanding drug absorption and metabolism. Despite advances in artificial intelligence (AI) too…
physics.comp-ph2026
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…
cond-mat.stat-mech2025
Collective Variables Based on Multipole Expansion of Ewald Summation for Crystallization
YaoKun Lei, MaoDong Li, Yi Isaac Yang
Crystallization, a fundamental phase transition process governing material formation in natural and industrial contexts, involves the spontaneous emergence of long-range structural…