Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

por Llinas del Torrent, Claudia, Pérez-Benito, Laura, Tresadern, Gary
Publicado 2019

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

por Pérez-Benito, Laura, Keränen, Henrik, van Vlijmen, Herman, Tresadern, Gary
Publicado 2018

Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange

por Wan, Shunzhou, Tresadern, Gary, Pérez‐Benito, Laura, van Vlijmen, Herman, Coveney, Peter V.
Publicado 2019

Modeling the β-secretase cleavage site and humanizing amyloid-beta precursor protein in rat and mouse to study Alzheimer’s disease

por Serneels, Lutgarde, T’Syen, Dries, Perez-Benito, Laura, Theys, Tom, Holt, Matthew G., De Strooper, Bart
Publicado 2020

DeltaDelta neural networks for lead optimization of small molecule potency

por Jiménez-Luna, José, Pérez-Benito, Laura, Martínez-Rosell, Gerard, Sciabola, Simone, Torella, Rubben, Tresadern, Gary, De Fabritiis, Gianni
Publicado 2019

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

por Gapsys, Vytautas, Pérez-Benito, Laura, Aldeghi, Matteo, Seeliger, Daniel, van Vlijmen, Herman, Tresadern, Gary, de Groot, Bert L.
Publicado 2019

Monte Carlo simulations using PELE to identify a protein–protein inhibitor binding site and pose

por Díaz, Lucía, Soler, Daniel, Tresadern, Gary, Buyck, Christophe, Perez-Benito, Laura, Saen-Oon, Suwipa, Guallar, Victor, Soliva, Robert
Publicado 2020

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

por Tresadern, Gary, Trabanco, Andres A., Pérez-Benito, Laura, Overington, John P., van Vlijmen, Herman W. T., van Westen, Gerard J. P.
Publicado 2017

The size matters? A computational tool to design bivalent ligands

por Pérez-Benito, Laura, Henry, Andrew, Matsoukas, Minos-Timotheos, Lopez, Laura, Pulido, Daniel, Royo, Miriam, Cordomí, Arnau, Tresadern, Gary, Pardo, Leonardo
Publicado 2018

Reduction of stress responses in honey bees by synthetic ligands targeting an allatostatin receptor

por Sánchez-Morales, Adrià, Gigoux, Véronique, Matsoukas, Minos-Timotheos, Perez-Benito, Laura, Fourmy, Daniel, Alibes, Ramón, Busqué, Félix, Cordomí, Arnau, Devaud, Jean-Marc
Publicado 2022

Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB(2) Receptor

por Morales, Paula, Navarro, Gemma, Gómez‐Autet, Marc, Redondo, Laura, Fernández‐Ruiz, Javier, Pérez‐Benito, Laura, Cordomí, Arnau, Pardo, Leonardo, Franco, Rafael, Jagerovic, Nadine
Publicado 2020

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

por Baumann, Hannah M., Dybeck, Eric, McClendon, Christopher L., Pickard, Frank C., Gapsys, Vytautas, Pérez-Benito, Laura, Hahn, David F., Tresadern, Gary, Mathiowetz, Alan M., Mobley, David L.
Publicado 2023

Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization

por Doornbos, Maarten L. J., Wang, Xuesong, Vermond, Sophie C., Peeters, Luc, Pérez-Benito, Laura, Trabanco, Andrés A., Lavreysen, Hilde, Cid, José María, Heitman, Laura H., Tresadern, Gary, IJzerman, Adriaan P.
Publicado 2018

Selective inhibitors of the PSEN1–gamma-secretase complex

por Serneels, Lutgarde, Narlawar, Rajeshwar, Perez-Benito, Laura, Municoy, Marti, Guallar, Victor, T’Syen, Dries, Dewilde, Maarten, Bischoff, François, Fraiponts, Erwin, Tresadern, Gary, Roevens, Peter W.M., Gijsen, Harrie J.M., De Strooper, Bart
Publicado 2023

Cross-communication between G(i) and G(s) in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain

por Navarro, Gemma, Cordomí, Arnau, Brugarolas, Marc, Moreno, Estefanía, Aguinaga, David, Pérez-Benito, Laura, Ferre, Sergi, Cortés, Antoni, Casadó, Vicent, Mallol, Josefa, Canela, Enric I., Lluís, Carme, Pardo, Leonardo, McCormick, Peter J., Franco, Rafael
Publicado 2018

Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with G(i) and G(s)

por Navarro, Gemma, Cordomí, Arnau, Zelman-Femiak, Monika, Brugarolas, Marc, Moreno, Estefania, Aguinaga, David, Perez-Benito, Laura, Cortés, Antoni, Casadó, Vicent, Mallol, Josefa, Canela, Enric I., Lluís, Carme, Pardo, Leonardo, García-Sáez, Ana J., McCormick, Peter J., Franco, Rafael
Publicado 2016