Frontiers in Computational Chemistry for Drug Discovery

por Luque, F. Javier
Publicado 2018

Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations

por Marco, Esther, Negri, Ana, Luque, F. Javier, Gago, Federico
Publicado 2005

Towards a molecular dynamics consensus view of B-DNA flexibility

por Pérez, Alberto, Lankas, Filip, Luque, F. Javier, Orozco, Modesto
Publicado 2008

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

por Vázquez, Javier, López, Manel, Gibert, Enric, Herrero, Enric, Luque, F. Javier
Publicado 2020

From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus

por Aledavood, Elnaz, Selmi, Beatrice, Estarellas, Carolina, Masetti, Matteo, Luque, F. Javier
Publicado 2022

Prediction of n-octanol/water partition coefficients and acidity constants (pK(a)) in the SAMPL7 blind challenge with the IEFPCM-MST model

por Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.
Publicado 2021

Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits

por Vázquez, Javier, Ginex, Tiziana, Herrero, Albert, Morisseau, Christophe, Hammock, Bruce D., Luque, F. Javier
Publicado 2023

Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

por Di Pietro, Ornella, Juárez-Jiménez, Jordi, Muñoz-Torrero, Diego, Laughton, Charles A., Luque, F. Javier
Publicado 2017

Correction: Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

por Di Pietro, Ornella, Juárez-Jiménez, Jordi, Muñoz-Torrero, Diego, Laughton, Charles A., Luque, F. Javier
Publicado 2017

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

por Aledavood, Elnaz, Gheeraert, Aria, Forte, Alessia, Vuillon, Laurent, Rivalta, Ivan, Luque, F. Javier, Estarellas, Carolina
Publicado 2021

Azobioisosteres of Curcumin with Pronounced Activity against Amyloid Aggregation, Intracellular Oxidative Stress, and Neuroinflammation

por Hofmann, Julian, Ginex, Tiziana, Espargaró, Alba, Scheiner, Matthias, Gunesch, Sandra, Aragó, Marc, Stigloher, Christian, Sabaté, Raimon, Luque, F. Javier, Decker, Michael
Publicado 2021

Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7

por Knipp, Markus, Ogata, Hideaki, Soavi, Giancarlo, Cerullo, Giulio, Allegri, Alessandro, Abbruzzetti, Stefania, Bruno, Stefano, Viappiani, Cristiano, Bidon-Chanal, Axel, Luque, F. Javier
Publicado 2015

Electrostatic Tuning of the Ligand Binding Mechanism by Glu27 in Nitrophorin 7

por Abbruzzetti, Stefania, Allegri, Alessandro, Bidon-Chanal, Axel, Ogata, Hideaki, Soavi, Giancarlo, Cerullo, Giulio, Bruno, Stefano, Montali, Chiara, Luque, F. Javier, Viappiani, Cristiano
Publicado 2018

Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition

por Morgillo, Carmine Marco, Lupia, Antonio, Deplano, Alessandro, Pirone, Luciano, Fiorillo, Bianca, Pedone, Emilia, Luque, F. Javier, Onnis, Valentina, Moraca, Federica, Catalanotti, Bruno
Publicado 2022

Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N

por Oliveira, Ana, Singh, Sandeep, Bidon-Chanal, Axel, Forti, Flavio, Martí, Marcelo A., Boechi, Leonardo, Estrin, Dario A., Dikshit, Kanak L., Luque, F. Javier
Publicado 2012

Inhibition of β-Amyloid Aggregation in Alzheimer’s Disease: The Key Role of (Pro)electrophilic Warheads

por Basagni, Filippo, Naldi, Marina, Ginex, Tiziana, Luque, F. Javier, Fagiani, Francesca, Lanni, Cristina, Iurlo, Matteo, Marcaccio, Massimo, Minarini, Anna, Bartolini, Manuela, Rosini, Michela
Publicado 2022

Structural Model of the hUbA1-UbcH10 Quaternary Complex: In Silico and Experimental Analysis of the Protein-Protein Interactions between E1, E2 and Ubiquitin

por Correale, Stefania, de Paola, Ivan, Morgillo, Carmine Marco, Federico, Antonella, Zaccaro, Laura, Pallante, Pierlorenzo, Galeone, Aldo, Fusco, Alfredo, Pedone, Emilia, Luque, F. Javier, Catalanotti, Bruno
Publicado 2014

Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight

por Gianquinto, Eleonora, Moscetti, Ilaria, De Bei, Omar, Campanini, Barbara, Marchetti, Marialaura, Luque, F. Javier, Cannistraro, Salvatore, Ronda, Luca, Bizzarri, Anna Rita, Spyrakis, Francesca, Bettati, Stefano
Publicado 2019

Interaction of the N-(3-Methylpyridin-2-yl)amide Derivatives of Flurbiprofen and Ibuprofen with FAAH: Enantiomeric Selectivity and Binding Mode

por Karlsson, Jessica, Morgillo, Carmine M., Deplano, Alessandro, Smaldone, Giovanni, Pedone, Emilia, Luque, F. Javier, Svensson, Mona, Novellino, Ettore, Congiu, Cenzo, Onnis, Valentina, Catalanotti, Bruno, Fowler, Christopher J.
Publicado 2015

CO Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human Cytoglobin

por Gabba, Matteo, Abbruzzetti, Stefania, Spyrakis, Francesca, Forti, Flavio, Bruno, Stefano, Mozzarelli, Andrea, Luque, F. Javier, Viappiani, Cristiano, Cozzini, Pietro, Nardini, Marco, Germani, Francesca, Bolognesi, Martino, Moens, Luc, Dewilde, Sylvia
Publicado 2013