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| Issue Date | Title | Author(s) |
|---|---|---|
| 2010 | The impact of theoretical chemistry in Biology | Orozco López, Modesto; Luque Garriga, F. Xavier |
| 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. |
| 4-Jan-2013 | CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin | Gabba, Matteo; Abbruzzetti, Stefania; Spyrakis, Francesca; Forti, Flavio; Bruno, Stefano; Mozzarelli, Andrea; Luque Garriga, F. Xavier; Viappiani, Cristiano; Cozzini, Pietro; Nardini, Marco; Germani, Francesca; Bolognesi, Martino; Moens, Luc; Dewilde, Sylvia |
| 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 |
| 16-Dec-2019 | Interplay between Ionization and Tautomerism in Bioactive β-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives | Viayna Gaza, Antonio; Antermite, Salvatore G.; de Candia, Modesto; Altomare, Cosimo D.; 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 |
| 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 |
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