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4. High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. Pracht P; Wilcken R; Udvarhelyi A; Rodde S; Grimme S J Comput Aided Mol Des; 2018 Oct; 32(10):1139-1149. PubMed ID: 30141103 [TBL] [Abstract][Full Text] [Related]
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