Frontiers in Computational Chemistry for Drug Discovery

by F. Javier Luque
Published 2018-11-01

Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes

by Elnaz Aledavood, Alessia Forte, Carolina Estarellas, F. Javier Luque
Published 2021-01-01

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

by Javier Vázquez, Manel López, Enric Gibert, Enric Herrero, F. Javier Luque
Published 2020-10-01

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

by Ornella Di Pietro, Jordi Juárez-Jiménez, Diego Muñoz-Torrero, Charles A Laughton, F Javier Luque
Published 2017-01-01

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

by Ornella Di Pietro, Jordi Juárez-Jiménez, Diego Muñoz-Torrero, Charles A Laughton, F Javier Luque
Published 2017-01-01

Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7 [v1; ref status: indexed, http://f1000r.es/508]

by Markus Knipp, Hideaki Ogata, Giancarlo Soavi, Giulio Cerullo, Alessandro Allegri, Stefania Abbruzzetti, Stefano Bruno, Cristiano Viappiani, Axel Bidon-Chanal, F. Javier Luque
Published 2015-02-01

Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7 [v2; ref status: indexed, http://f1000r.es/5p1]

by Markus Knipp, Hideaki Ogata, Giancarlo Soavi, Giulio Cerullo, Alessandro Allegri, Stefania Abbruzzetti, Stefano Bruno, Cristiano Viappiani, Axel Bidon-Chanal, F. Javier Luque
Published 2015-08-01

Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N.

by Ana Oliveira, Sandeep Singh, Axel Bidon-Chanal, Flavio Forti, Marcelo A Martí, Leonardo Boechi, Dario A Estrin, Kanak L Dikshit, F Javier Luque
Published 2012-01-01

Structural model of the hUbA1-UbcH10 quaternary complex: in silico and experimental analysis of the protein-protein interactions between E1, E2 and ubiquitin.

by Stefania Correale, Ivan de Paola, Carmine Marco Morgillo, Antonella Federico, Laura Zaccaro, Pierlorenzo Pallante, Aldo Galeone, Alfredo Fusco, Emilia Pedone, F Javier Luque, Bruno Catalanotti
Published 2014-01-01

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

by Jessica Karlsson, Carmine M Morgillo, Alessandro Deplano, Giovanni Smaldone, Emilia Pedone, F Javier Luque, Mona Svensson, Ettore Novellino, Cenzo Congiu, Valentina Onnis, Bruno Catalanotti, Christopher J Fowler
Published 2015-01-01

CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin.

by Matteo Gabba, Stefania Abbruzzetti, Francesca Spyrakis, Flavio Forti, Stefano Bruno, Andrea Mozzarelli, F Javier Luque, Cristiano Viappiani, Pietro Cozzini, Marco Nardini, Francesca Germani, Martino Bolognesi, Luc Moens, Sylvia Dewilde
Published 2013-01-01

Structural and functional properties of Antarctic fish cytoglobins-1: Cold-reactivity in multi-ligand reactions

by Daniela Giordano, Alessandra Pesce, Stijn Vermeylen, Stefania Abbruzzetti, Marco Nardini, Francesco Marchesani, Herald Berghmans, Constantí Seira, Stefano Bruno, F. Javier Luque, Guido di Prisco, Paolo Ascenzi, Sylvia Dewilde, Martino Bolognesi, Cristiano Viappiani, Cinzia Verde
Published 2020-01-01

Design of Potential Antimalarial Agents Based on a Homology Model of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase

by Caterina Pont, Nelson Alencar, Irene Sola, María Linares, Luca Di Palma, Carla Barbaraci, Cristina Sampedro, Jordi Juárez-Jiménez, Paloma Abad, Susana Pérez-Benavente, Jerónimo Lameira, José M. Bautista, F. Javier Luque, Diego Muñoz-Torrero
Published 2017-10-01

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–2

by Diego Muñoz-Torrero, Arduino A. Mangoni, Hong Liu, Christopher Hulme, Jarkko Rautio, Rafik Karaman, Maria Emília de Sousa, Katalin Prokai-Tatrai, Jean-Marc Sabatier, Carlo Siciliano, F. Javier Luque, George Kokotos, Rino Ragno, Simona Collina, Catherine Guillou, Michael Gütschow, Luigi A. Agrofoglio
Published 2017-12-01

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–4

by Arduino A Mangoni, Catherine Guillou, Jean Jacques Vanden Eynde, Christopher Hulme, Josef Jampilek, Wei Li, Katalin Prokai-Tatrai, Jarkko Rautio, Simona Collina, Tiziano Tuccinardi, Maria Emília Sousa, Jean-Marc Sabatier, Stefania Galdiero, Rafik Karaman, George Kokotos, Giangiacomo Torri, F. Javier Luque, M. Helena Vasconcelos, Dimitra Hadjipavlou-Litina, Carlo Siciliano, Michael Gütschow, Rino Ragno, Paula A. C. Gomes, Luigi A. Agrofoglio, Diego Muñoz-Torrero
Published 2018-12-01

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–5

by Arduino A. Mangoni, Jean Jacques Vanden Eynde, Josef Jampilek, Dimitra Hadjipavlou-Litina, Hong Liu, Jóhannes Reynisson, Maria Emília Sousa, Paula A. C. Gomes, Katalin Prokai-Tatrai, Tiziano Tuccinardi, Jean-Marc Sabatier, F. Javier Luque, Jarkko Rautio, Rafik Karaman, M. Helena Vasconcelos, Sandra Gemma, Stefania Galdiero, Christopher Hulme, Simona Collina, Michael Gütschow, George Kokotos, Carlo Siciliano, Raffaele Capasso, Luigi A. Agrofoglio, Rino Ragno, Diego Muñoz-Torrero
Published 2019-06-01

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–6

by Jean Jacques Vanden Eynde, Arduino A. Mangoni, Jarkko Rautio, Jérôme Leprince, Yasu-Taka Azuma, Alfonso T. García-Sosa, Christopher Hulme, Josef Jampilek, Rafik Karaman, Wei Li, Paula A. C. Gomes, Dimitra Hadjipavlou-Litina, Raffaele Capasso, Athina Geronikaki, Laura Cerchia, Jean-Marc Sabatier, Rino Ragno, Tiziano Tuccinardi, Andrea Trabocchi, Jean-Yves Winum, F. Javier Luque, Katalin Prokai-Tatrai, Mariana Spetea, Michael Gütschow, Ivan Kosalec, Catherine Guillou, M. Helena Vasconcelos, George Kokotos, Giulio Rastelli, Maria Emília de Sousa, Clementina Manera, Sandra Gemma, Stefano Mangani, Carlo Siciliano, Stefania Galdiero, Hong Liu, Peter J. H. Scott, Cristóbal de los Ríos, Luigi A. Agrofoglio, Simona Collina, Rita C. Guedes, Diego Muñoz-Torrero
Published 2019-12-01