Tractable and Thermodynamically Consistent pKa Prediction via First-Dissociation Aggregation
Ionization governs molecular behavior, yet predicting aqueous pKa accurately and tractably remains a fundamental challenge. Rigorous ensemble methods require enumerating a protonation-state space that grows exponentially with the number of ionizable sites, while fast graph predictors return numbers without thermodynami...
Zhuo-Yan Liu, Qiu-Yin Zhu, Qing-Kun Li et al.
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