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Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular
A new methodology for calculating pKa was developed, based on a direct method in aqueous solution. From a selective adjustment of the free energy of the solvated proton, using molecules with a well-defined experimental property as reference, an appropriate value for can be determined using explicit or not explicit water molecules and an implicit SMD model. The selected reference set plays an important role in the prediction and the selection of chemically diverse molecules contributes to adoi:10.21826/viiiseedmol202016 fatcat:ljwmur462fey5fx5onzqhdlnii