Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima
JOURNAL OF INORGANIC BIOCHEMISTRY. 2023
Art. 112289
DOI 10.1016/j.jinorgbio.2023.112289
Pesce, A.; Barmpidi, K.; Dewilde, S.; Estarellas, C.; Moens, L.; Bolognesi, M.; Luque, F.J.; Nardini, M.
Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography
ELIFE. 2022 Volume 11
Art. e81167
DOI 10.7554/eLife.81167
Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway
SCIENTIFIC REPORTS. 2022 Volume 12
Art. 4225
DOI 10.1038/s41598-022-07077-8
Sanz-Gomez, M.; Aledavood, E.; Beroiz-Salaverri, M.; Lagartera, L.; Vega-Martin, E.; Gil-Ortega, M.; Cumella, J.; Perez, C.; Luque, F.J.; Estarellas, C.; Fernandez-Alfonso, M.S.; Castro, A.
From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus
FRONTIERS IN MOLECULAR BIOSCIENCES. 2022 Volume 8
Art. 796229
DOI 10.3389/fmolb.2021.796229
Aledavood, E.; Selmi, B.; Estarellas, C.; Masetti, M.; Luque, F.J.
Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739
FRONTIERS IN MOLECULAR BIOSCIENCES. 2021 Volume 8
Art. 760026
DOI 10.3389/fmolb.2021.760026
Aledavood, E.; Gheeraert, A.; Forte, A.; Vuillon, L.; Rivalta, I.; Luque, F.J.; Estarellas, C.
Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds
FUEL. 2021 Volume 305
Art. 121518
DOI 10.1016/j.fuel.2021.121518
Viayna, A.; Ghashghaei, O.; Vilchez, D.; Estarellas, C.; Lopez, M.; Gomez-Catalan, J.; Lavilla, R.; Delgado, J.; Luque, F.J.
Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation
ACS MACRO LETTERS. 2021 Volume 10
Star page 984 End page 989
DOI 10.1021/acsmacrolett.1c00142
Jesus, C. N.; Evans, R.; Forth, J.; Estarellas, C.; Gervasio, F. L.; Battaglia, G
Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant
SCIENTIFIC REPORTS. 2021 Volume 11
Art. 13705
DOI 10.1038/s41598-021-91662-w
Ilmjaerv, S.; Abdul, F.; Acosta-Gutierrez, S.; Estarellas, C.; Galdadas, I.; Casimir, M.; Alessandrini, M.; Gervasio, F. L.; Krause, K.-H.
Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL. 2021 Volume 19
Star page. 3394 End page 3406
DOI 10.1016/j.csbj.2021.05.056
Aledavood, E.; Forte, A.; Estarellas, C.; Luque, F. J.
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies
JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2020 Volume 16
Star page. 4641 End page 4654
DOI 10.1021/acs.jctc.0c00075
Evans, R.; Hovan, L.; Tribello, G. A.; Cossins, B. P.; Estarellas, C.; Gervasio, F. L.
Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2019 Volume 10
Star page. 7333 End page 7339
DOI 10.1021/acs.jpclett.9b02861
Estarellas, C.; Scaffidi, S.; Saladino, G.; Spyrakis, F.; Franzoni, L.; Galdeano, C.; Bidon-Chanal, A.; Gervasio, F.L.; Luque, F.J.
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity
JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021 Volume 59
Star page. 2859 End page 2870
DOI 10.1021/acs.jcim.8b00890
Aledavood, E.; Moraes, G.; Lameira, J.; Castro, A.; Luque, F.J.; Estarellas, C.
