Author

Lun-Na Li

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Open access Aug 2026

Computing Nucleation Rates from Confined Equilibria: The Critical Cluster Equivalence Principle

A multicomponent extension, the Critical Cluster Equivalence Principle, is developed and obtained nucleation rates in excellent agreement with experiments and enhanced sampling simulations, enabling routine application across a wide range of material systems.

Lun-Na Li, Fabienne Bachtiger, A. Finney et al. · Journal of the American Chem... · 1 citation

#artificial intelligence Review Open access Sep 2026

Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation

The expansion of chemical space, advanced virtual screening, deep learning, molecular dynamics simulations, Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) modelling, and challenges for drug discovery are discussed.

Lun-Na Li, Lianna D. Soriano, W. M. Kedir et al. · Molecular Biomedicine · 0 citations