Chemistry
Listando 24 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
Mentions
104
Twitter
0
Wikipedia
5
News
0
Policy
Article
Dynamic undocking and the quasi-bound state as tools for drug discovery
Ruiz-Carmona, Sergio; Schmidtke, Peter; Luque, F. Javier; Baker, Lisa; Matassova, Natalia; Davis, Ben; Roughley, Stephen; Murray, James; Hubbard, Rod; Barril, Xavier
NATURE CHEMISTRY
1755-4330 (2017)
DOI /
10.1038/nchem.2660
Green accepted
Mentions
14
Twitter
0
Wikipedia
1
News
0
Policy
Article
On the Binding of Congo Red to Amyloid Fibrils
Espargaro, Alba; Llabres, Salome; Saupe, Sven J.; Curutchet, Caries; Luque, F. Javier; Sabate, Raimon
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2020)
DOI /
10.1002/anie.201916630
Green accepted
Mentions
57
Twitter
0
Wikipedia
0
News
0
Policy
Editorial Material
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-4
Mangoni, Arduino A.; Guillou, Catherine; Eynde, Jean Jacques Vanden; Hulme, Christopher; Jampilek, Josef; Li, WEI; Prokai-Tatrai, Katalin; Rautio, Jarkko; Collina, Simona; Tuccinardi, Tiziano; Sousa, Maria Emilia; Sabatier, Jean-Marc; Galdiero, Stefania; K
MOLECULES
(2019)
DOI /
10.3390/molecules24010130
Gold DOAJ, Green published
Mentions
5
Twitter
0
Wikipedia
1
News
0
Policy
Article
Azobioisosteres of Curcumin with Pronounced Activity against Amyloid Aggregation, Intracellular Oxidative Stress, and Neuroinflammation
Hofmann, Julian; Ginex, Tiziana; Espargaro, Alba; Scheiner, Matthias; Gunesch, Sandra; Arago, Marc; Stigloher, Christian; Sabate, Raimon; Luque, F. Javier; Decker, Michael
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2021)
DOI /
10.1002/chem.202005263
Green published, Hybrid
Mentions
13
Twitter
0
Wikipedia
1
News
0
Policy
Article
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening
Vazquez, Javier; Deplano, Alessandro; Herrero, Albert; Gibert, Enric; Herrero, Enric; Luque, F. Javier
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.9b01191
Mentions
14
Twitter
0
Wikipedia
0
News
0
Policy
Article
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen
Vazquez, Javier; Deplano, Alessandro; Herrero, Albert; Ginex, Tiziana; Gibert, Enric; Rabal, Obdulia; Oyarzabal, Julen; Herrero, Enric; Javier Luque, F.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2018)
DOI /
10.1021/acs.jcim.8b00216
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Article
Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus-Scrocco-Tomasi Continuum Solvation Calculations
Zamora, William J.; Curutchet, Carles; Campanera, Josep M.; Javier Luque, F.
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2017)
DOI /
10.1021/acs.jpcb.7b08311
Hybrid
Mentions
0
Twitter
0
Wikipedia
1
News
0
Policy
Review
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
Vazquez, Javier; Lopez, Manel; Gibert, Enric; Herrero, Enric; Luque, F. Javier
MOLECULES
(2020)
DOI /
10.3390/molecules25204723
Green published, Gold
Mentions
12
Twitter
0
Wikipedia
0
News
0
Policy
Editorial Material
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5
Mangoni, Arduino A.; Vanden Eynde, Jean Jacques; Jampilek, Josef; Hadjipavlou-Litina, Dimitra; Liu, Hong; Reynisson, Johannes; Sousa, Maria Emilia; Gomes, Paula A. C.; Prokai-Tatrai, Katalin; Tuccinardi, Tiziano; Sabatier, Jean-Marc; Javier Luque, F.; Raut
MOLECULES
(2019)
DOI /
10.3390/molecules24132415
Gold DOAJ, Green published, Green accepted
Mentions
10
Twitter
0
Wikipedia
0
News
0
Policy
Article
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations
Julio Plana, Laia; Nadra, Alejandro D.; Estrin, Dario A.; Javier Luque, F.; Capece, Luciana
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.8b00840
Green published
Mentions
9
Twitter
0
Wikipedia
0
News
0
Policy
Article
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations
Bonatto, Vinicius; Shamim, Anwar; Rocho, Fernanda Dos R.; Leitao, Andrei; Luque, F. Javier; Lameira, Jeronimo; Montanari, Carlos A.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2021)
DOI /
10.1021/acs.jcim.1c00515
Mentions
10
Twitter
0
Wikipedia
0
News
0
Policy
Article
Multiple Multicomponent Reactions: Unexplored Substrates, Selective Processes, and Versatile Chemotypes in Biomedicine
Ghashghaei, Ouldouz; Caputo, Samantha; Sintes, Miquel; Reves, Marc; Kielland, Nicola; Estarellas, Carolina; Luque, F. Javier; Avino, Anna; Eritja, Ramon; Serna-Gallego, Ana; Antonio Marrugal-Lorenzo, Jose; Pachon, Jeronimo; Sanchez-Cespedes, Javier; Treadw
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2018)
DOI /
10.1002/chem.201802877
Green accepted, Green submitted
Mentions
7
Twitter
0
Wikipedia
0
News
0
Policy
Editorial Material
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes
Munoz-Torrero, Diego; Mangoni, Arduino A.; Guillou, Catherine; Collina, Simona; Vanden Eynde, Jean Jacques; Rautio, Jarkko; Keseru, Gyorgy M.; Hulme, Christopher; Chibale, Kelly; Luque, F. Javier; Karaman, Rafik; Gutschow, Michael; Liu, Hong; Ragno, Rino
MOLECULES
(2017)
DOI /
10.3390/molecules22050743
Green published, Green submitted, Gold
Mentions
5
Twitter
0
Wikipedia
0
News
0
Policy
Article
Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations
Bringas, Mauro; Lombardi, Leandro E.; Luque, F. Javier; Estrin, Dario A.; Capece, Luciana
CHEMPHYSCHEM
1439-4235 (2019)
DOI /
10.1002/cphc.201900589
Green accepted
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Article
Interplay between Ionization and Tautomerism in Bioactive beta-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives
Viayna, Antonio; Antermite, Salvatore G.; de Candia, Modesto; Altomare, Cosimo D.; Javier Luque, F.
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2020)
DOI /
10.1021/acs.jpcb.9b08904
Green accepted
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Editorial Material
Frontiers in Computational Chemistry for Drug Discovery
Javier Luque, F.
MOLECULES
(2018)
DOI /
10.3390/molecules23112872
Gold other, Green published
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Article
DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides
Torres, A.; Luque, F. J.; Tortajada, J.; Arroyo-de Dompablo, M. E.
ENERGY STORAGE MATERIALS
2405-8297 (2019)
DOI /
10.1016/j.ensm.2019.06.002
Gold other, Green accepted
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Editorial Material
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-2
Munoz-Torrero, Diego; Mangoni, Arduino A.; Liu, Hong; Hulme, Christopher; Rautio, Jarkko; Karaman, Rafik; de Sousa, Maria Emilia; Prokai-Tatrai, Katalin; Sabatier, Jean-Marc; Siciliano, Carlo; Javier Luque, F.; Kokotos, George; Ragno, Rino; Collina, Simona
MOLECULES
(2018)
DOI /
10.3390/molecules23010065
Gold DOAJ, Green published
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Article
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity
Aledavood, Elnaz; Moraes, Gleiciane; Lameira, Jeronimo; Castro, Ana; Javier Luque, F.; Estarellas, Carolina
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.8b00890
Mentions
1
Twitter
0
Wikipedia
0
News
0
Policy
Article
Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations
Zamora, William J.; Campanera, Josep M.; Luque, F. Javier
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
1948-7185 (2019)
DOI /
10.1021/acs.jpclett.9b00028
Green accepted
Mentions
1
Twitter
0
Wikipedia
0
News
0
Policy
Article
Structural and energetic study of cation-pi-cation interactions in proteins
Pinheiro, Silvana; Soteras, Ignacio; Lluis Gelpi, Josep; Dehez, Francois; Chipot, Christophe; Javier Luque, F.; Curutchet, Carles
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2017)
DOI /
10.1039/c6cp08448f
Green accepted
Mentions
1
Twitter
0
Wikipedia
0
News
0
Policy
Article
Origin of the Base-Dependent Facial Selectivity in Annulation Reactions of Nazarov-Type Reagents with Unsaturated Indolo[2,3-a] quinolizidine Lactams
Estarellas, Carolina; Arioli, Federica; Perez, Maria; Are, Celeste; Hevia, David; Molins, Elies; Javier Luque, F.; Bosch, Joan; Amat, Mercedes
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
1434-193X (2017)
DOI /
10.1002/ejoc.201700610
Green accepted
Mentions
2
Twitter
0
Wikipedia
0
News
0
Policy
Article
Computational Study of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in the Inhibition of beta-Amyloid Fibril Aggregation
Ginex, Tiziana; Trius, Marta; Javier Luque, F.
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2018)
DOI /
10.1002/chem.201706072
Mentions
1
Twitter
0
Wikipedia
0
News
0
Policy
Article
Generation and Reactions of an Octacyclic Hindered Pyramidalized Alkene
Camps, Pelayo; Lozano, David; Barbaraci, Carla; Font-Bardia, Merce; Javier Luque, F.; Estarellas, Carolina
JOURNAL OF ORGANIC CHEMISTRY
0022-3263 (2018)
DOI /
10.1021/acs.joc.8b00212
Green accepted, Green submitted
