Issue Date | Title | Author(s) |
21-Feb-2019 | Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations | Zamora Ramírez, William J.; Campanera Alsina, Josep Maria; Luque Garriga, F. Xavier |
9-Nov-2021 | Molecular characteristics of several drugs evaluated from solvent/water partition measurements: Solvation parameters and intramolecular hydrogen bond indicator | Ruiz, Rebeca; Zamora Ramírez, William J.; Ràfols Llach, Clara; Bosch, Elisabeth |
10-Jul-2021 | Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model | Viayna Gaza, Antonio; Pinheiro, Silvana de Souza; Curutchet Barat, Carles E.; Luque Garriga, F. Xavier; Zamora Ramírez, William J. |
27-Nov-2019 | Prediction of the n‑octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations | Zamora Ramírez, William J.; Pinheiro, Silvana de Souza; German, Kilian; Rafols Llach, Clara; Curutchet Barat, Carles E.; Luque Garriga, F. Xavier |
12-Jun-2023 | Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models | Zamora Ramírez, William J.; Viayna Gaza, Antonio; Pinheiro, Silvana de Souza; Curutchet Barat, Carles E.; Bisbal, Laia; Ruiz, Rebeca; Ràfols Llach, Clara; Luque Garriga, F. Xavier |
22-Feb-2019 | Toward Refined Theoretical Models for the Description of Lipophilicity in Biomolecules | Zamora Ramírez, William J. |