Research output per year
Research output per year
- 1 - 50 out of 125 results
Search results
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2025
Distinctive membrane accommodation traits underpinning neutralization activity of HIV-1 antibody against MPER
Domene, C., Wiley, B., Insausti, S., Rujas, E. & Nieva, J. L., 5 May 2025, In: Molecular Pharmaceutics. 22, 5, p. 2494-2508 15 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Insight into the mechanism of D-glucose accelerated exchange in GLUT1 from molecular dynamics simulations
Domene, C., Wiley, B., Gonzalez Resines, S. & Naftalin, R. J., 28 Jan 2025, In: Biochemistry. 64, 4Research output: Contribution to journal › Article › peer-review
Open Access -
New N-Alkylketonetetrahydroisoquinoline derivatives exhibits antitumor effect by HA-CD44 interaction inhibition in MDA-MB-231 breast cancer
Chayah, M., Espejo-Román, J. M., Erviti-Marticorena, L., Huertas-Camarasa, F., Domene, C., Sánchez-Martín, R. M., Conejo-García, A. & Cruz-López, O., 1 Mar 2025, In: Bioorganic Chemistry. 156, p. 108212 108212.Research output: Contribution to journal › Article › peer-review
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2024
Building predictive Markov State Models of ion channel permeation from Molecular Dynamics simulations
Catacuzzeno, L., Leonardi, M. V., Franciolini, F., Domene, C., Michelucci, A. & Furini, S., 28 Sept 2024, In: Biophysical Journal.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (SciVal) -
Experimental and computational biophysics to identify vasodilator drugs targeted at TRPV2 using agonists based on the probenecid scaffold
Catalina-Hernández, È., López-Martín, M., Masnou-Sánchez, D., Martins, M., Lorenz-Fonfria, V. A., Jiménez-Altayó, F., Hellmich, U. A., Inada, H., Alcaraz, A., Furutani, Y., Nonell-Canals, A., Vázquez-Ibar, J. L., Domene, C., Gaudet, R. & Perálvarez-Marín, A., 31 Dec 2024, In: Computational and Structural Biotechnology Journal. 23, p. 473-482 10 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (SciVal) -
Generation of a Nonbilayer Lipid Nanoenvironment after Epitope Binding Potentiates Neutralizing HIV-1 MPER Antibody
Insausti, S., Ramos-Caballero, A., Wiley, B., González-Resines, S., Torralba, J., Elizaga-Lara, A., Shamblin, C., Ojida, A., Caaveiro, J. M. M., Zwick, M. B., Rujas, E., Domene, C. & Nieva, J. L., 6 Nov 2024, In: ACS applied materials & interfaces. 16, 44, p. 59934-59948 15 p.Research output: Contribution to journal › Article › peer-review
Open Access1 Citation (SciVal) -
Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi
Trujillo, P., Garavaglia, P., Alvarez, G., Aduviri, S., Domene, C., Cannata, J., Asciutto, E. K., García, G. A. & Pickholz, M., 31 Oct 2024, In: Journal of Molecular Modeling. 30, 10, 346.Research output: Contribution to journal › Article › peer-review
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2023
Early Steps in C-Type Inactivation of the hERG Potassium Channel
Pettini, F., Domene, C. & Furini, S., 9 Jan 2023, In: Journal of Chemical Information and Modeling. 63, 1, p. 251-258 8 p.Research output: Contribution to journal › Article › peer-review
Open Access8 Citations (SciVal) -
N-aryltetrahydroisoquinoline derivatives as HA-CD44 interaction inhibitors: Design, synthesis, computational studies, and antitumor effect
Espejo-Román, J. M., Rubio-Ruiz, B., Chayah-Ghaddab, M., Vega-Gutierrez, C., García-García, G., Muguruza-Montero, A., Domene, C., Sánchez-Martín, R. M., Cruz-López, O. & Conejo-García, A., 5 Oct 2023, In: European Journal of Medicinal Chemistry. 258, 115570.Research output: Contribution to journal › Article › peer-review
Open Access4 Citations (SciVal) -
Redox regulation of KV7 channels through EF3 hand of calmodulin
Nuñez, E., Jones, F., Muguruza-Montero, A., Urrutia, J., Aguado, A., Malo, C., Bernardo-Seisdedos, G., Domene, C., Millet, O., Gamper, N. & Villarroel, A., 20 Feb 2023, In: eLife. 12, e81961.Research output: Contribution to journal › Article › peer-review
Open Access6 Citations (SciVal) -
2022
A potential route of capsaicin to its binding site in the TRPV1 ion channel
Domene, C., Gonzalez Resines, S., Oakes, V. & Darre Castell, L., 23 May 2022, In: Journal of Chemical Information and Modeling. 62, 10, p. 2481-2489Research output: Contribution to journal › Article › peer-review
Open Access15 Citations (SciVal) -
Selective Anticancer Therapy Based on a HA-CD44 Interaction Inhibitor Loaded on Polymeric Nanoparticles
Espejo-román, J. M., Rubio-Ruiz, B., Cano-Cortés, V., Cruz-López, O., Gonzalez-resines, S., Domene, C., Conejo-García, A. & Sánchez-Martín, R. M., 4 Apr 2022, In: Pharmaceutics. 14, 4, 788.Research output: Contribution to journal › Article › peer-review
Open Access6 Citations (SciVal) -
2021
An Integrated Mass Spectrometry and Molecular Dynamics Simulations Approach Reveals the Spatial Organization Impact of Metal-Binding Sites on the Stability of Metal-Depleted Metallothionein-2 Species
Peris-Díaz, M. D., Guran, R., Domene, C., de Los Rios, V., Zitka, O., Adam, V. & Krężel, A., 13 Oct 2021, In: Journal of the American Chemical Society. 143, 40, p. 16486-16501 16 p.Research output: Contribution to journal › Article › peer-review
Open Access35 Citations (SciVal) -
Ion Conduction Mechanism as a Fingerprint of Potassium Channels
Domene, C., Ocello, R., Masetti, M. & Furini, S., 11 Aug 2021, In: Journal of the American Chemical Society. 143, 31, p. 12181-12193 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile18 Citations (SciVal)177 Downloads (Pure) -
Multiple Interactions of Glucose with the Extra-Membranous Loops of GLUT1 Aid Transport
Gonzalez-Resines, S., Quinn, P. J., Naftalin, R. J. & Domene, C., 26 Jul 2021, In: Journal of Chemical Information and Modeling. 61, 7, p. 3559-3570 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (SciVal)127 Downloads (Pure) -
Structure based analysis of KATP channel with a DEND syndrome mutation in murine skeletal muscle
Horita, S., Ono, T., Gonzalez-Resines, S., Ono, Y., Yamachi, M., Zhao, S., Maejima, Y., Shimomura, K. & Domene, C., 31 Dec 2021, In: Scientific Reports. 11, 1, 6668.Research output: Contribution to journal › Article › peer-review
Open Access4 Citations (SciVal) -
The ligand-bound state of a G protein-coupled receptor stabilizes the interaction of functional cholesterol molecules
Lemel, L., Nieścierowicz, K., García-fernández, M. D., Darré, L., Durroux, T., Busnelli, M., Pezet, M., Rebeille, F., Jouhet, J., Mouillac, B., Domene, C., Chini, B., Cherezov, V. & Moreau, C. J., 31 Dec 2021, In: Journal of Lipid Research. 62, 100059.Research output: Contribution to journal › Article › peer-review
Open Access14 Citations (SciVal) -
2020
Affinity for the Interface Underpins Potency of Antibodies Operating In Membrane Environments
Rujas, E., Insausti, S., Leaman, D. P., Carravilla, P., González-Resines, S., Monceaux, V., Sánchez-Eugenia, R., García-Porras, M., Iloro, I., Zhang, L., Elortza, F., Julien, J.-P., Saéz-Cirión, A., Zwick, M. B., Eggeling, C., Ojida, A., Domene, C., Caaveiro, J. M. M. & Nieva, J. L., 18 Aug 2020, In: Cell Reports. 32, 7, 108037.Research output: Contribution to journal › Article › peer-review
Open Access13 Citations (SciVal) -
Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields
Ocello, R., Furini, S., Lugli, F., Recanatini, M., Domene, C. & Masetti, M., 28 Dec 2020, In: Journal of Chemical Information and Modeling. 60, 12, p. 6532-6543 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile13 Citations (SciVal)40 Downloads (Pure) -
Critical Assessment of Common Force Fields for Molecular Dynamics Simulations of Potassium Channels
Furini, S. & Domene, C., 10 Nov 2020, In: Journal of Chemical Theory and Computation. 16, 11, p. 7148–7159 10 p.Research output: Contribution to journal › Article › peer-review
27 Citations (SciVal) -
Differential Stability of Aurein 1.2 Pores in Model Membranes of Two Probiotic Strains
Balatti, G. E. E., Domene, C., Martini, M. F. F. & Pickholz, M., 26 Oct 2020, In: Journal of Chemical Information and Modeling. 60, 10, p. 5142-5152Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (SciVal)99 Downloads (Pure) -
Effect of anionic lipids on ion permeation through the KcsA K+-channel
Oakes, V., Furini, S. & Domene, C., 1 Nov 2020, In: Biochimica Et Biophysica Acta-Biomembranes. 1862, 11, 183406.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Citations (SciVal)63 Downloads (Pure) -
Insights into the mechanisms of K+ permeation in K+-channels from computer simulations
Oakes, V., Furini, S. & Domene, C., 14 Jan 2020, In: Journal of Chemical Theory and Computation. 16, 1, p. 794-799 6 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Citations (SciVal)97 Downloads (Pure) -
Mechanism of molecular oxygen diffusion in a hypoxia sensing prolyl hydroxylase using multiscale simulation
Domene, C., Jorgensen, C. & Schofield, C. J., 5 Feb 2020, In: Journal of the American Chemical Society. 142, 5, p. 2253-2263 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile20 Citations (SciVal)136 Downloads (Pure) -
The Bilayer Collective Properties Govern the Interaction of an HIV-1 Antibody with the Viral Membrane
Carravilla, P., Darré, L., Oar-Arteta, I. R., Vesga, A. G., Rujas, E., de Las Heras-Martínez, G., Domene, C., Nieva, J. L. & Requejo-Isidro, J., 7 Jan 2020, In: Biophysical Journal. 118, 1, p. 44-56Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (SciVal)44 Downloads (Pure) -
2019
Antibiotic resistance and host immune evasion in Staphylococcus aureus mediated by a metabolic adaptation
Jiang, J.-H., Bhuiyan, M. S., Shen, H.-H., Cameron, D. R., Rupasinghe, T. W. T., Wu, C.-M., Le Brun, A. P., Kostoulias, X., Domene, C., Fulcher, A. J., McConville, M. J., Howden, B. P., Lieschke, G. J. & Peleg, A. Y., 26 Feb 2019, In: Proceedings of the National Academy of Sciences of the United States of America. 116, 9, p. 3722-3727 6 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile73 Citations (SciVal)111 Downloads (Pure) -
Combining Structural Data with Computational Methodologies to Investigate Structure-Function Relationships in TRP Channels
Oakes, V. & Domene, C., 27 Apr 2019, In: Methods in molecular biology (Clifton, N.J.). 1987, p. 65-82 18 p.Research output: Contribution to journal › Article › peer-review
5 Citations (SciVal) -
Influence of Cholesterol and its Stereoisomers on Members of the Serotonin Receptor Family
Oakes, V. & Domene, C., 5 Apr 2019, In: Journal of Molecular Biology. 431, 8, p. 1633-1649 17 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile13 Citations (SciVal)123 Downloads (Pure) -
Modulation of the potassium channel KcsA by anionic phospholipids: Role of arginines at the non-annular lipid binding sites
Poveda, J. A., Giudici, A. M., Renart, M. L., Millet, O., Morales, A., González-Ros, J. M., Oakes, V., Furini, S. & Domene, C., 1 Oct 2019, In: Biochimica Et Biophysica Acta-Biomembranes. 1861, 10, 183029.Research output: Contribution to journal › Article › peer-review
Open AccessFile20 Citations (SciVal)40 Downloads (Pure) -
2018
2-oxoglutarate regulates binding of hydroxylated hypoxia-inducible factor to prolyl hydroxylase domain 2
Domene, C., Abboud, M. I., McAllister, T. E., Leung, I. K. H., Chowdhury, R., Jorgensen, C., Mecinović, J., Lippl, K., Hancock, R. L., Hopkinson, R. J., Kawamura, A., Claridge, T. D. W. & Schofield, C. J., 28 Mar 2018, In: Chemical Communications. 54, 25, p. 3130-3133 4 p.Research output: Contribution to journal › Article › peer-review
Open Access29 Citations (SciVal) -
Exposure of the HIV-1 broadly neutralizing antibody 10E8 MPER epitope on the membrane surface by gp41 transmembrane domain scaffolds
Oakes, V., Torralba, J., Rujas, E., Nieva, J. L., Domene, C. & Apellaniz, B., 1 Jun 2018, In: Biochimica et Biophysica Acta. 1860, 6, p. 1259-1271 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Citations (SciVal)83 Downloads (Pure) -
Ion-triggered selectivity in bacterial sodium channels
Furini, S. & Domene, C., 22 May 2018, In: Proceedings of the National Academy of Sciences of the United States of America. 115, 21, p. 5450-5455 6 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile25 Citations (SciVal)110 Downloads (Pure) -
Location and character of volatile general anesthetics binding sites in the transmembrane domain of TRPV1
Jorgensen, C. & Domene, C., 4 Sept 2018, In: Molecular Pharmaceutics. 15, 9, p. 3920-3930 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Citations (SciVal)85 Downloads (Pure) -
Role of zinc and magnesium ions in the modulation of phosphoryl transfer in protein tyrosine phosphatase 1B
Bellomo, E., Abro, A., Hogstrand, C., Maret, W. & Domene, C., 28 Mar 2018, In: Journal of the American Chemical Society. 140, 12, p. 4446-4454 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile26 Citations (SciVal)118 Downloads (Pure) -
Stereospecific Interactions of Cholesterol in a Model Cell Membrane: Implications for the Membrane Dipole Potential
Oakes, V. & Domene, C., 1 Jun 2018, In: Journal of Membrane Biology. 251, 3, p. 507-519 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (SciVal)123 Downloads (Pure) -
2017
13C-Carbamylation as a mechanistic probe for the inhibition of class D β-lactamases by avibactam and halide ions
Lohans, C. T., Wang, D. Y., Jorgensen, C., Cahill, S. T., Clifton, I. J., McDonough, M. A., Oswin, H. P., Spencer, J., Domene Nunez, C., Claridge, T. D. W., Brem, J. & Schofield, C. J., 28 Jul 2017, In: Organic and Biomolecular Chemistry. 15, 28, p. 6024-6032 9 p.Research output: Contribution to journal › Article › peer-review
20 Citations (SciVal) -
Functional Mapping of the N-terminal Arginine Cluster and C-terminal Acidic Residues of Kir6.2 channel Fused to a G Protein-Coupled Receptor
Principalli, M. A., Lemel, L., Rongier, A., Godet, A.-C., Langer, K., Revilloud, J., Darré, L., Domene Nunez, C., Vivaudou, M. & Moreau, C. J., Oct 2017, In: Biochimica Et Biophysica Acta-Biomembranes. 1859, 10, p. 2144-2153 10 p.Research output: Contribution to journal › Article › peer-review
3 Citations (SciVal) -
Membrane Phase-Dependent Occlusion of Intramolecular GLUT1 Cavities Demonstrated by Simulations
Iglesias-Fernandez, J., Quinn, P. J., Naftalin, R. J. & Domene Nunez, C., 28 Mar 2017, In: Biophysical Journal. 112, 6, p. 1176-1184 9 p.Research output: Contribution to journal › Article › peer-review
10 Citations (SciVal) -
Oxytocin Modulates Nociception as an Agonist of Pain-Sensing TRPV1
Nersesyan, Y., Demirkhanyan, L., Cabezas-Bratesco, D., Oakes, V., Kusuda, R., Dawson, T., Sun, X., Cao, C., Cohen, A. M., Chelluboina, B., Veeravalli, K. K., Zimmermann, K., Domene Nunez, C., Brauchi, S. & Zakharian, E., 7 Nov 2017, (E-pub ahead of print) In: Cell Reports. 21, 6, p. 1681-1691 11 p.Research output: Contribution to journal › Article › peer-review
Open Access102 Citations (SciVal) -
Ribonucleotide Reductase Requires Subunit Switching in Hypoxia to Maintain DNA Replication
Foskolou, I. P., Jorgensen, C., Leszczynska, K. B., Olcina, M. M., Tarhonskaya, H., Haisma, B., D’Angiolella, V., Myers, W. K., Domene Nunez, C., Flashman, E. & Hammond, E. M., 1 Apr 2017, In: Molecular Cell. 66, 2, p. 206-220 e9.Research output: Contribution to journal › Article › peer-review
Open Access66 Citations (SciVal) -
2016
A perspective on structural and computational work on collagen
Domene Nunez, C., Jorgensen, C. & Abbasi, S. W., 28 Sept 2016, In: Physical Chemistry Chemical Physics. 18, 36, p. 24802-24811 10 p.Research output: Contribution to journal › Article › peer-review
29 Citations (SciVal) -
Computational studies of transport in ion channels using metadynamics
Furini, S. & Domene Nunez, C., 1 Jul 2016, In: Biochimica Et Biophysica Acta-Biomembranes. 1858, 7 Pt B, p. 1733-1740 8 p.Research output: Contribution to journal › Article › peer-review
Open Access37 Citations (SciVal) -
Energetics of Ion Permeation in an Open-Activated TRPV1 Channel
Jorgensen, C., Furini, S. & Domene Nunez, C., 20 Sept 2016, In: Biophysical Journal. 111, 6, p. 1214-1222 9 p.Research output: Contribution to journal › Article › peer-review
Open Access19 Citations (SciVal) -
Exploring the Dynamics of the TWIK-1 Channel
Oakes, V., Furini, S., Pryde, D. & Domene Nunez, C., 1 Aug 2016, In: Biophysical Journal. 111, 4, p. 775-784 10 p.Research output: Contribution to journal › Article › peer-review
Open Access9 Citations (SciVal) -
Lateral fenestrations in K+-channels explored using MD simulations
Jorgensen, C., Darre Castell, L., Oakes, V., Torella, R., Pryde, D. & Domene Nunez, C., 1 Jul 2016, In: Molecular Pharmaceutics. 13, 7, p. 2263-2273 11 p.Research output: Contribution to journal › Article › peer-review
Open Access23 Citations (SciVal) -
Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases
Chowdhury, R., Leung, I. K. H., Tian, Y.-M., Abboud, M. I., Ge, W., Domene Nunez, C., Cantrelle, F.-X., Landrieu, I., Hardy, A. P., Pugh, C. W., Ratcliffe, P. J., Claridge, T. D. W. & Schofield, C. J., 26 Aug 2016, In: Nature Communications. 7, p. 1-10 10 p., 12673.Research output: Contribution to journal › Article › peer-review
Open Access116 Citations (SciVal) -
The use of multiscale molecular simulations in understanding a relationship between the structure and function of biological systems of the brain: The application to monoamine oxidase enzymes
Vianello, R., Domene Nunez, C. & Mavri, J., 1 Jul 2016, In: Frontiers in Neuroscience. 10, JULResearch output: Contribution to journal › Article › peer-review
Open Access37 Citations (SciVal) -
Voltage-Gated Sodium Channels: Mechanistic Insights From Atomistic Molecular Dynamics Simulations
Oakes, V., Furini, S. & Domene Nunez, C., 1 Mar 2016, In: Current Topics in Membranes. 78, p. 183-214Research output: Contribution to journal › Article › peer-review
8 Citations (SciVal) -
2015
Antimicrobial peptide dendrimer interacts with phosphocholine membranes in a fluidity dependent manner: A neutron reflection study combined with molecular dynamics simulations
Lind, T. K., Darré, L., Domene Nunez, C., Urbanczyk-Lipkowska, Z., Cardenas, M. & Wacklin, H. P., 1 Oct 2015, In: Biochimica Et Biophysica Acta-Biomembranes. 1848, 10, Part A, p. 2075-2084 10 p.Research output: Contribution to journal › Article › peer-review
Open Access26 Citations (SciVal) -
Bias-Exchange Metadynamics Simulations: An Efficient Strategy for the Analysis of Conduction and Selectivity in Ion Channels
Domene Nunez, C., Barbini, P. & Furini, S., 1 Apr 2015, In: Journal of Chemical Theory and Computation. 11, 4, p. 1896-1906 11 p.Research output: Contribution to journal › Article › peer-review
39 Citations (SciVal)