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| Issue Date | Title | Author(s) |
|---|---|---|
| 7-Aug-2019 | Understanding the mechanism of direct activation of AMP-kinase: Towards a fine allosteric tuning of the kinase activity | Aledavood, Elnaz; Moraes, Gleiciane; Lameira, Jeronimo; Castro, Ana; Luque Garriga, F. Xavier; Estarellas, Carolina |
| 12-Nov-2019 | Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers | Estarellas, Carolina; Scaffidi, Salvatore; Saladino, Giorgio; Spyrakis, Francesca; Franzoni, Lorella; Galdeano Cantador, Carlos; Bidon-Chanal Badia, Axel; Gervasio, Francesco Luigi; Luque Garriga, F. Xavier |
| 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 |
| 31-Jul-2019 | Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations | Bringas, Mauro; Lombardi, Leandro E.; Luque Garriga, F. Xavier; Estrín, Darío; Capece, Luciana |
| 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 |
| 14-Aug-2019 | Synthesis, in vitro profiling, and in vivo efficacy studies of a new family of multitarget anti-Alzheimer compounds | Pérez Areales, Francisco Javier; Garrido, María; Aso Pérez, Ester; Bartolini, Manuela; De Simone, Angela; Espargaró Colomé, Alba; Ginex, Tiziana; Sabaté Lagunas, Raimon; Pérez, Belén; Andrisano, Vincenza; Luque Garriga, F. Xavier; Ferrer, Isidro (Ferrer Abizanda); Ciruela Alférez, Francisco; Messeguer i Peypoch, Àngel, 1946-; Muñoz-Torrero López-Ibarra, Diego |
| 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 |
| 28-Dec-2019 | Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6 | Vanden Eynde, Jean Jacques; Mangoni, Arduino A.; Rautio, Jarkko; Leprince, Jérôme; Azuma, Yasu-Taka; García-Sosa, Alfonso T.; Hulme, Christopher; Jampilek, Josef; Karaman, Rafik; Li, Wei; Gomes, Paula A. C; Hadjipavlou-Litina, Dimitra; Capasso, Raffaele; Geronikaki, Athina; Cerchia, Laura; Sabatier, Jean-Marc; Ragno, Rino; Tuccinardi, Tiziano; Trabocchi, Andrea; Winum, Jean-Yves; Luque Garriga, F. Xavier; Prokai-Tatrai, Katalin; Spetea, Mariana; Gütschow, Michael; Kosalec, Ivan; Guillou, Catherine; Vasconcelos, M. Helena; Kokotos, George; Rastelli, Giulio; de Sousa, Maria Emília; Manera, Clementina; Gemma, Sandra; Mangani, Stefano; Siciliano, Carlo; Galdiero, Stefania; Liu, Hong; Scott, Peter J. H.; de los Ríos, Cristóbal; Agrofoglio, Luigi A.; Collina, Simona; Guedes, Rita C.; Muñoz-Torrero López-Ibarra, Diego |
| 9-Dec-2019 | Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight | Gianquinto, Eleonora; Moscetti, Ilaria; De Bei, Omar; Campanini, Barbara; Marchetti, María Laura; Luque Garriga, F. Xavier; Cannistraro, Salvatore; Ronda, Luca; Bizzarri, Anna Rita; Spyrakis, Francesca; Bettati, Stefano |
| 25-Feb-2019 | Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies | Ginex, Tiziana; Vázquez, Javier; Gibert, Enric; Herrero, Enric; Luque Garriga, F. Xavier |
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