2021–
- Akhramez, S.; Oumessaoud, A.; Hibot, A.; Talbi, S.; Hamri, S.; Ketatni, El M.; Ouchetto, H.; Hafid, A.; Ayad, H.; Abbadi, N. El; Zanane, C.; Latrache, H.; Khouili, M.; Pujol, M. D. Synthesis of pyrazolo-enaminones, bipyrazoles and pyrazolopyrimidines and evaluation of antioxidant and antimicrobial properties. Arabian Journal Of Chemistry, 15, 2022, 103527. https://doi.org/10.1016/j.arabjc.2021.103527
- Erdem, A.; Marin, S.; Pereira-Martins, D.A.; Cortés, R.; Cunningham, A.; Pruis, M.G.; de Boer, B.; van den Heuvel, F.A.J.; Geugien, M.; Wierenga, A.T.J.; Brouwers-Vos, A.Z.; Rego, E.M.; Huls, G.; Cascante, M.; Schuringa, J.J. The Glycolytic Gatekeeper PDK1 defines different metabolic states between genetically distinct subtypes of human acute myeloid leukemia. Nat Commun, 13, 2022, 1105. https://doi.org/10.1038/s41467-022-28737-3
- Blanco, P.M.; Madurga, S.; Garces, J.L.; Mas, F.; Dias, Rita S. Influence of macromolecular crowding on the charge regulation of intrinsically disordered proteins. Soft Matter, 17, 2021, 655-669. https://doi.org/10.1039/D0SM01475C
- Nedyalkova, M.; Madurga, S.; Simeonov, V. Combinatorial K-Means Clustering as a Machine Learning Tool Applied to Diabetes Mellitus Type 2. International Journal Of Environmental Research And Public Health, 18, 2021, 1919. https://doi.org/10.3390/ijerph18041919
- Tarrago-Celada, J.; Foguet, C.; Tarrado-Castellarnau, M.; Marin, S.; Hernandez-Alias, X.; Perarnau, J.; Morrish, F.; Hockenbery, D.; Gomis, R.R.; Ruppin, E.; Yuneva, M.; de Atauri, P.; Cascante, M. Cysteine and Folate Metabolism Are Targetable Vulnerabilities of Metastatic Colorectal Cancer. Cancers, 13, 2021, 425. https://doi.org/10.3390/cancers13030425
- Polat, I.H.; Tarrado-Castellarnau, M.; Benito, A.; Hernandez-Carro, C.; Centelles, J.; Marin, S.; Cascante, M. Glutamine Modulates Expression and Function of Glucose 6-Phosphate Dehydrogenase via NRF2 in Colon Cancer Cells. Antioxidants, 10, 2021, 1349. https://doi.org/10.3390/antiox10091349
- Tarrago-Celada, J.; Cascante, M. Targeting the Metabolic Adaptation of Metastatic Cancer. Cancers, 13, 2021, 1641. https://doi.org/10.3390/cancers13071641
- Barazorda-Ccahuana, H.L.uz; Nedyalkova, M.; Mas, F.; Madurga, S. Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations. Polymers, 13, 2021, 3823. https://doi.org/10.3390/polym13213823
- Nukala, S.B.; Tura-Ceide, O.; Aldini, G.; Smolders, V.F.E.D.; Blanco, I.; Peinado, V.I.; Castella, M.; Barbera, J.A.; Altomare, A.; Baron, G.; Carini, M.; Cascante, M.; D’Amato, A. Protein network analyses of pulmonary endothelial cells in chronic thromboembolic pulmonary hypertension. Scientific Reports, 11, 2021, 5583. https://doi.org/10.1038/s41598-021-85004-z
- Narambuena, C.F.; Blanco, P.M.; Rodriguez, A.; Rodriguez, D.E.; Madurga, S.; Garces, J.L.; Mas, F. Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study. Polymer, 212, 2021, 123170. https://doi.org/10.1016/j.polymer.2020.123170
- Karakitsou, E.; Foguet, C.; Mostazo, M.G.C..; Kurrle, N.; Schnutgen, F.; Michaelis, M.; Cinatl, J.; Marin, S.; Cascante, M. Genome-scale integration of transcriptome and metabolome unveils squalene synthase and dihydrofolate reductase as targets against AML cells resistant to chemotherapy. Computational And Structural Biotechnology Journal, 19, 2021. https://doi.org/10.1016/j.csbj.2021.06.049
- Polat, I.H.; Marin, S.; Rios, J.; Larroya, M.; Sanchez-Garcia, A.B.; Murillo, C.; Rueda, C.; Cascante, M.; Gratacos, E.; Cobo, T. Exploratory and confirmatory analysis to investigate the presence of vaginal metabolome expression of microbial invasion of the amniotic cavity in women with preterm labor using hi gh-performance liquid chromatography. American Journal Of Obstetrics And Gynecology, 224, 2021, 90.e1-90.e9. https://doi.org/10.1016/j.ajog.2020.07.040
- Nedyalkova, M.; Vasighi, M.; Sappati, S.; Kumar, A.; Madurga, S.; Simeonov, V. Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach. Pharmaceuticals, 14, 2021, 1328. https://doi.org/10.3390/ph14121328
- Antolin, A.A.; Cascante, M. AI delivers Michaelis constants as fuel for genome-scale metabolic models. PLOS Biology, 19, 2021. https://doi.org/10.1371/journal.pbio.3001415
- Saranjam, L.; Fuguet, E.; Nedyalkova, M.; Simeonov, V.; Mas, F.; Madurga, S. Prediction of Partition Coefficients in SDS Micelles by DFT Calculations. Symmetry-Basel, 13, 2021, 1750. https://doi.org/10.3390/sym13091750
- Selivanov, V.A.; Zagubnaya, O.A.; Nartsissov, Y.R.; Cascante, M. Unveiling a key role of oxaloacetate-glutamate interaction in regulation of respiration and ROS generation in nonsynaptic brain mitochondria using a kinetic model. PLOS One, 16, 2021, e0255164. https://doi.org/10.1371/journal.pone.0255164
- Goikoetxea-Usandizaga, N.; Egia-Mendikute, L.; Serrano-Macia, M.; Cardoso Delgado, T.; Ladero, I.; Molina, E.; Lachiondo-Ortega, S.; Rodriguez Agudo, R.; Castelo, J.; Barriales, D.; Rodriguez Iruretagoyena, B.; Marin, S.; Santamaria, E.; Bravo, M.; Mercado-Gomez, M.; Gonzalez-Recio, I.; Simon Espinosa, J.; Rincon, M.; Avila, M.A.; Cascante, M.; Anguita, J.; Elguezabal, N.; Palazon, A.; Luz Martinez-Chantar, M. Metabolic rewiring by increased mitochondrial respiration drives immune evasion in liver cancer. Journal Of Hepatology, 75, 2021, 10268. https://doi.org/10.3390/ijms221910268
- Pérez, L.; Pons, R.; Oliveira de Sousa, F.; Morán, M. C.; Ramos da Silva, A.; Pinazo, A. Green cationic arginine surfactants: Influence of the polar head cationic character on the self-aggregation and biological properties. Journal Of Molecular Liquids, 339, 2021, 116819. https://doi.org/10.1016/j.molliq.2021.116819
- Yassine, H.; Boualia, J.; Oumessaoud, A.; Ourhzif, E.M.; Hamri, S.; Hafid, A.; Khouili, M.; Pujol, M.D. Synthesis of New Dialkyl 2,2′-[Carbonylbis(azanediyl)]dibenzoates via Curtius Rearrangement. Synthesis, 53, 2021, 1971-1979. https://doi.org/10.1055/s-0040-1706643
2016-2020
- Moonira, T.; Chachra, S.S.; Ford, B.E.; Marin, S.; Alshawi, A.; Adam-Primus, N.S.; Arden, C.; Al-Oanzi, Z.H.; Foretz, M.; Viollet, B.; Cascante, M.; Agius, L. Metformin lowers glucose 6-phosphate in hepatocytes by activation of glycolysis downstream of glucose phosphorylation. Journal Of Biological Chemistry, 295, 2020, 3330-3346. https://doi.org/10.1074/jbc.ra120.012533
- Barazorda-Ccahuana, H.L.; Gomez, B.; Mas, F.; Madurga, S. Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations. Polymers, 12, 2020, 2713. https://dx.doi.org/10.3390%2Fpolym12112713
- Nedyalkova, M.; Madurga, S.; Ballabio, D.; Robeva, R.; Romanova, J.; Kichev, I.; Elenkova, A.; Simeonov, V. Diabetes mellitus type 2: Exploratory data analysis based on clinical reading. Open Chemistry, 18, 2020, 3330-3346. https://doi.org/10.1515/chem-2020-0086
- Nedyalkova, M.; Barazorda-Ccahuana, H.L..; Sarbu, C.; Madurga, S.; Simeonov, V. Fuzzy partitioning of clinical data for DMT2 patients. Journal Of Environmental Science And Health Part A, –Toxic/Hazardous Substances & Environmental Engineering, 55, 2020, 1450-1458. https://doi.org/10.1080/10934529.2020.1809925
- Barazorda-Ccahuana, H.L.; Nedyalkova, M.; Kichev, I.; Madurga, S.; Donkova, B.; Simeonov, V. Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach. ACS Omega, 5, 2020, 9071–9077. https://doi.org/10.1021/acsomega.9b03434
- Mostazo, M.G.C.; Kurrle, N.; Casado, M.; Fuhrmann, D.; Alshamleh, I.; Hauepl, B.; Martin-Sanz, P.; Bruene, B.; Serve, H.; Schwalbe, H.; Schnuetgen, F.; Marin, S.; Cascante, M. Metabolic Plasticity Is an Essential Requirement of Acquired Tyrosine Kinase Inhibitor Resistance in Chronic Myeloid Leukemia. Cancers, 12, 2020, 3443. https://dx.doi.org/10.3390%2Fcancers12113443
- Dimitrov, D.; Nedyalkova, M.; Madurga, S.; Naneva, L.; Simeonov, V. Multivariate analysis for the classification of copper lead and copper zinc glasses. Open Chemistry, 18, 2020. https://doi.org/10.1515/chem-2020-0140
- Selivanov, V. A.; Marin, S.; Tarrago-Celada, J.; Lane, Andrew N.; Higashi, Richard M.; Fan, Teresa W. -M.; de Atauri, P.; Cascante, M. Software Supporting a Workflow of Quantitative Dynamic Flux Maps Estimation in Central Metabolism from SIRM Experimental Data. Methods Mol Biol, 2088, 2020, 271-298. https://doi.org/10.1007/978-1-0716-0159-4_12
- Smolders, V.F.; Zodda, E.; Quax, P.H.A.; Carini, M.; Barbera, J.A.; Thomson, T.M.; Tura-Ceide, O.; Cascante, M. Metabolic Alterations in Cardiopulmonary Vascular Dysfunction. Frontiers In Molecular Biosciences, 5, 2018, 120. https://dx.doi.org/10.3389%2Ffmolb.2018.00120
- Nedyalkova, M.; Madurga, S.; Tobiszewski, M.; Simeonov, V. Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air. Journal Of Chemical Information And Modeling, 59, 2019, 2257–2263. https://doi.org/10.1021/acs.jcim.9b00212
- Blanco, P.M.; Madurga, S.; Narambuena, C.; Mas, F.; Garces, J.L. Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes. Polymers, 11, 2019, 1962. https://doi.org/10.3390/polym11121962
- Llinas-Arias, P.; Rossello-Tortella, M.; Lopez-Serra, P.; Perez-Salvia, M.; Setien, F.; Marin, S.; Munoz, J.P.; Junza, A.; Capellades, J.; Calleja-Cervantes, M.E.; Ferreira, H.J.; Castro de Moura, M.; Srbic, M.; Martinez-Cardus, A.; de la Torre, C.; Villanueva, A.; Cascante, M.; Yanes, O.; Zorzano, A.; Moutinho, C.; Esteller, M. Epigenetic loss of the endoplasmic reticulum-associated degradation inhibitor SVIP induces cancer cell metabolic reprogramming. JCI Insight, 4, 2019, e125888. https://dx.doi.org/10.1172%2Fjci.insight.125888
- Balcells, C.; Foguet, C.; Tarrago-Celada, J.; de Atauri, P.; Marin, S.; Cascante, M. Tracing metabolic fluxes using mass spectrometry: Stable isotope-resolved metabolomics in health and disease. Trac-Trends In Analytical Chemistry, 120, 2019, 115371. https://doi.org/10.1016/j.trac.2018.12.025
- Blanco, P.M.; Madurga, S.; Mas, F.; Garces, J.L. Effect of Charge Regulation and Conformational Equilibria in the Stretching Properties of Weak Polyelectrolytes. Macromolecules, 52, 2019, 8017-8031. https://doi.org/10.1021/acs.macromol.9b01160
- Alho, D.P. S.; Salvador, J.A. R.; Cascante, M.; Marin, S. Synthesis and Antiproliferative Activity of Novel Heterocyclic Glycyrrhetinic Acid Derivatives. Molecules, 24, 2019, 766. https://doi.org/10.3390/molecules24040766
- Nukala, S.B.; Regazzoni, L.; Aldini, G.; Zodda, E.; Tura-Ceide, O.; Mills, N.L.; Cascante, M.; Carini, M.; D’Amato, A. Differentially Expressed Proteins in Primary Endothelial Cells Derived From Patients With Acute Myocardial Infarction Hypertension, 74, 2019, 947-956. https://doi.org/10.1161/hypertensionaha.119.13472
- de Mas, I.M.; Torrents, L.; Bedia, C.; Nielsen, L.K.; Cascante, M.; Tauler, R. Stoichiometric gene-to-reaction associations enhance model-driven analysis performance: Metabolic response to chronic exposure to Aldrin in prostate cancer. BMC Genomics, 20, 2019, 652. https://doi.org/10.1186/s12864-019-5979-4
- Alho, D.P. S.; Salvador, J.A R.; Cascante, M.; Marin, S. Synthesis and Antiproliferative Activity of Novel A-Ring Cleaved Glycyrrhetinic Acid Derivatives. Molecules, 24, 2019, 2938. https://doi.org/10.3390/molecules24162938
- Foguet, C.; Jayaraman, A.; Marin, S.; Selivanov, V. A.; Moreno, P.; Messeguer, R.; de Atauri, P.; Cascante, M. p(13)CMFA: Parsimonious C-13 metabolic flux analysis. PLOS Computational Biology, 15, 2019, e1007310. https://doi.org/10.1371/journal.pcbi.1007310
- Naneva, L.; Nedyalkova, M.; Madurga, S.; Mas, F.; Simeonov, V. Applying Discriminant and Cluster Analyses to Separate Allergenic from Non-allergenic Proteins. Open Chemistry, 17, 2019, 401-407. https://doi.org/10.1515/chem-2019-0045
- Smolders, V.F.; Rodriguez, C.; Blanco, I.; Osorio, J.; Piccari, L.; Bonjoch, C.; Quax, P.H.A.; Cascante, M.; Peinado, V.I.; Castella, M.; Barbera, J.A.; Tura-Ceide, O. Decreased glycolysis as metabolic footprint of endothelial cells in chronic thromboembolic pulmonary hypertension. European Respiratory Journal, 54, 2019,
- Cano, I.; Tenyi, A.; Gomez-Cabrero, D.; Maier, D.; Cascante, M.; Roca, J. Systems approach to patients with chronic obstructive pulmonary disease. Underlying mechanisms of non-pulmonary manifestations and innovations in management. Revue De Medecine Interne, 40, 2019. 10.1016/j.revmed.2019.03.32
- Lizano, E.; Grima, J.; Pujol, M. D. Efficient halogenation of 2-Aminopyrazine. Synlett, 30, 2019, 2000–2003. https://doi.org/10.1055/s-0039-1690183
- Marin de Mas, I.; Aguilar, E.; Zodda, E.; Balcells, C.; Marin, S.; Dallmann, G.; Thomson, T.M.; Papp, B.; Cascante, M. Model-driven discovery of long-chain fatty acid metabolic reprogramming in heterogeneous prostate cancer cells. PLOS Computational Biology, 14, 2018, e1005914. https://doi.org/10.1371/journal.pcbi.1005914
- Blanco, P.M.; Madurga, S.; Mas, F.; Garces, J.L. Coupling of Charge Regulation and Conformational Equilibria in Linear Weak Polyelectrolytes: Treatment of Long-Range Interactions via Effective Short-Ranged and pH-Dependent Interaction Parameters. Polymers, 10, 2018, 811. https://doi.org/10.3390/polym10080811
- Jayaraman, A.; Kumar, P.; Marin, S.; de Atauri, P.; Mateo, F.; Thomson, T.M.; Centelles, J.J.; Graham, S.F.; Cascante, M. Untargeted metabolomics reveals distinct metabolic reprogramming in endothelial cells co-cultured with CSC and non-CSC prostate cancer cell subpopulations. PLOS One, 13, 2018, e0192175. https://doi.org/10.1371/journal.pone.0192175
- Tobiszewski, M.; Nedyalkova, M.; Madurga, S.; Pena-Pereira, F.; Namiesnik, J.; Simeonov, V. Pre-selection and assessment of green organic solvents by clustering chemometric tools. Ecotoxicology And Environmental Safety, 147, 2018, 292-298. https://doi.org/10.1016/j.ecoenv.2017.08.057
- Blanco, P.M.; Garces, J.L.; Madurga, S.; Mas, F. Macromolecular diffusion in crowded media beyond the hard-sphere model. Soft Matter, 14, 2018, 3105-3114. https://doi.org/10.1039/C8SM00201K
- Marin de Mas, I.; Aguilar, E.; Zodda, E.; Balcells, C.; Marin, S.; Dallmann, G.; Thomson, T.M; Papp, B.; Cascante, M. Model-driven discovery of long-chain fatty acid metabolic reprogramming in heterogeneous prostate cancer cells. PLOS Computational Biology, 14, 2018, e1005914. https://doi.org/10.1371/journal.pcbi.1005914
- Nedyalkova, M.; Donkova, B.; Romanova, J.; Tzvetkov, G.; Madurga, S.; Simeonov, V. Iron oxide nanoparticles – In vivo/in vitro biomedical applications and in silico studies. Advances In Colloid And Interface Science, 249, 2017, 192-212. https://doi.org/10.1016/j.cis.2017.05.003
- Benito, A.; Polat, I. H.; Noe, V.; Ciudad, C.J.; Marin, S.; Cascante, M. Glucose-6-phosphate dehydrogenase and transketolase modulate breast cancer cell metabolic reprogramming and correlate with poor patient outcome. Oncotarget, 8, 2017, 106693-106706. https://dx.doi.org/10.18632%2Foncotarget.21601
- Trempolec, N.; Munoz, J.P.; Slobodnyuk, K.; Marin, S.; Cascante, M.; Zorzano, A.; Nebreda, A.R. Induction of oxidative metabolism by the p38 alpha/MK2 pathway. Scientific Reports, 7, 2017, 11367. https://doi.org/10.1038/s41598-017-11309-7
- Hristov, H.; Nedyalkova, M.; Madurga, S.; Simeonov, V. Boron Oxide Glasses and Nanocomposites: Synthetic, Structural and Statistical. Journal Of Materials Science & Technology, 33, 2017, 535-540. https://doi.org/10.1016/j.jmst.2016.07.016
- Chong, M.; Jayaraman, A.; Marin, S.; Selivanov, V.; de atauri, P.; Tennant, D.A.; Cascante, M.; Guenther, U.L. G.; Ludwig, C. Combined Analysis of NMR and MS Spectra (CANMS). Angewandte Chemie-International Edition, 56, 2017, 4140-4144. https://doi.org/10.1002/anie.201611634
- Marin de Mas, I.; Fanchon, E.; Papp, B.; Kalko, S.; Roca, J.; Cascante, M. Molecular mechanisms underlying COPD-muscle dysfunction unveiled through a systems medicine approach. Bioinformatics, 33, 2017, 95-103. https://doi.org/10.1093/bioinformatics/btw566
- Madurga, S.; Nedyallcova, M.; Mas, F.; Garces, J.L. Ionization and Conformational Equilibria of Citric Acid: Delocalized Proton Binding in Solution. Journal Of Physical Chemistry A, 121, 2017, 5894-5906. https://doi.org/10.1021/acs.jpca.7b05089
- Dimova, D.; Pisov, S.; Panchev, N.; Nedyalkova, M.; Madurga, S.; Proykova, A. Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system. Journal Of Chemical Physics, 146, 2017, 194703. https://doi.org/10.1063/1.4983163
- Marin de Mas, I.; Marin, S.; Pachon, G.; Rodriguez-Prados, J.C.; Vizan, P.; Centelles, J.J.; Tauler, R.; Azqueta, A.; Selivanov, V.; Lopez de Cerain, A.; Cascante, M. Unveiling the Metabolic Changes on Muscle Cell Metabolism Underlying p-Phenylenediamine Toxicity. Frontiers In Molecular Biosciences, 4, 2017, 8. https://doi.org/10.3389/fmolb.2017.00008
- Blanco, P.M.; Via, M.; Garcés, J.L.; Madurga, S.; Mas, F. Brownian Dynamics Computational Model of protein Diffusion in Crowded Media with Dextran Macromolecules as Obstacles. Entropy, 19(3), 105, 2017. doi: http://dx.doi.org/
- Selivanov, V.A.; Benito, A.; Miranda, A.; Aguilar, E.; Polat, I.H.; Centelles, J.J.; Jayaraman, A.; Lee, P.W.; Marin, S.; Cascante, M. MIDcor, an R-program for deciphering mass interferences in mass spectra of metabolites enriched in stable isotopes. BMC Bioinformatics 18(1), 2017, 88. doi: https://doi.org/10.1186/s12859-017-1513-3
- Garcés, J.L.; Madurga, S.; Rey-Castro, C.; Mas, F. Dealing with long range interactions in the determination of polyelectrolyte ionization properties. Extension of the transfer matrix formalism to the full range of ionic strengths. Journal of Polymer Science Part B: Polymer Physics, 55(3), 275-284, 2017. doi: http://dx.doi.org/
- Foguet, C.; Marin, S.; Selivanov, V.A.; Fanchon, E.; Lee, W.N.; Guinovart, J.J.; de Atauri, P.; Cascante, M. HepatoDyn: A Dynamic Model of Hepatocyte Metabolism That Integrates 13C Isotopomer Data. PLoS Computational Biology 12(4), 2016, e1004899. doi: http://dx.doi.org/10.1371/journal.pcbi.1004899
- López, A.; Vilaseca, M.; Madurga, S.; Varese, M.; Tarragó, T.; Giralt, E. Analyzing slowly exchanging protein conformations by ion mobility mass spectrometry: study of the dynamic equilibrium of prolyloligopeptidase, Journal of Mass Spectrometry, 51(7), 504-511, 2016. doi: http://dx.doi.org/
- Tarrado-Castellarnau, M.; de Atauri, P.; Cascante, M. Oncogenic regulation of tumor metabolic reprogramming. Oncotarget. 7(38), 2016, 62726-62753. doi: https://doi.org/10.18632/oncotarget.10911.
2011-2015
- Martín-Quirós, M.; Nevola, L.; Eckelt, K.; Madurga, S.; Gorostiza, P.; Giralt, E. Absence of a stable secondary structure is not a limitation for photoswitchable inhibitors of beta-arrestin/beta-adaptin 2 protein-protein interaction, Chemistry & Biology, 22(1), 31-37, 2015. doi: http://dx.doi.org/10.1016/j.chembiol.2014.10.022
- Tarrado-Castellarnau, M.; Cortés, R.; Zanuy, M.; Tarragó-Celada, J.; Polat, I.H.; Hill, R.; Fan, T.W.; Link, W.; Cascante, M. Methylseleninic acid promotes antitumour effects via nuclear FOXO3a translocation through Akt inhibition. Pharmacological research 102, 2015, 218-234.
- Balcells, C.; Pastor, I.; Vilaseca, E.; Madurga, S.; Cascante, M.; Mas, F. Macromolecular crowding effect upon in vitro enzyme kinetics: Mixed activation-diffusion control of the oxidation of NADH by pyruvate catalyzed by lactate dehydrogenase. Journal of Physical Chemistry B, vol. 118, num. 15, p. 4062-4068, 2014. doi: http://dx.doi.org/10.1021/jp4118858
-
Cascante, M., P. de Atauri, D. Gomez-Cabrero, P. Wagner, J. J. Centelles, S. Marin, I. Cano, F. Velickovski, I. Marin de Mas, D. Maier, J. Roca & P. Sabatier. Workforce preparation: the Biohealth computing model for Master and PhD students. Journal of Translational Medicine, 12, 2014.
-
Cortes, R., M. Tarrado-Castellarnau, D. Talancon, C. Lopez, W. Link, D. Ruiz, J. Joan Centelles, J. Quirante & M. Cascante. A novel cyclometallated Pt(II)-ferrocene complex induces nuclear FOXO3a localization and apoptosis and synergizes with cisplatin to inhibit lung cancer cell proliferation. Metallomics, 6, 2014, 622-633.
- de Mas, I. M., E. Aguilar, A. Jayaraman, I. H. Polat, A. Martin-Bernabe, R. Bharat, C. Foguet, E. Mila, B. Papp, J. J. Centelles & M. Cascante. Cancer cell metabolism as new targets for novel designed therapies. Future Medicinal Chemistry, 6, 2014, 1791-1810.
- Escribano, E.; Madurga, S.; Vilaseca, M.; Moreno, V. Ion mobility and Top-down MS complementary approaches for the structural analysis of protein models bound to anticancer metallodrugs, Inorganica Chimica Acta, 423, 60-69, 2014. doi: http://dx.doi.org/10.1016/j.ica.2014.07.052
- Galgoczy, R.; Pastor, I.; Colom, A.; Sunyer, R.; Giménez, A.; Mas, F.; Alcaraz, J. A spectrophotometer-based diffusivity assay reveals that diffusion hindrance of small molecules in extracellular matrix gels used in 3D cultures is dominated by viscous effects. Colloids and Surfaces B-Biointerfaces, 120, 200-207, 2014. doi: http://dx.doi.org/10.1016/j.colsurfb.2014.05.017
- Garcés, J.L.; Madurga, S.; Borkovec, M. Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model. Physical Chemistry Chemical Physics, 16(10), 4626-4638, 2014. doi: http://dx.doi.org/10.1039/C3CP54211D
-
Guzman, S., S. Marin, A. Miranda, V. A. Selivanov, J. J. Centelles, R. Harmancey, F. Smih, A. Turkieh, Y. Durocher, A. Zorzano, P. Rouet & M. Cascante. C-13 metabolic flux analysis shows that resistin impairs the metabolic response to insulin in L6E9 myotubes. BMC systems biology, 8, 2014.
- Jose Ramirez-Bajo, M., P. de Atauri, F. Ortega, H. V. Westerhoff, J. Lluis Gelpi, J. J. Centelles & M. Cascante. Effects of Cadmium and Mercury on the Upper Part of Skeletal Muscle Glycolysis in Mice. PLoS ONE, 9, 2014.
- Pastor, I.; Balcells, C.; Pitulice, L.; Vilaseca, E.; Madurga, S.; Isvoran, A.; Cascante, M.; Mas, F. Effect of crowding by Dextrans in enzymatic reactions. Biophysical Chemistry, 185, 8-13, 2014. doi: http://dx.doi.org/10.1016/j.bpc.2013.10.006
- Pitulice, L.; Vilaseca, E.; Pastor, I.; Madurga, S.; Garcés, J.L.; Isvoran, A.; Mas, F. Monte Carlo simulations of enzymatic reactions in crowded media. Effect of the enzyme-obstacle relative size. Mathematical Biosciences, 251, 72-82, 2014. doi: http://dx.doi.org/10.1016/j.mbs.2014.03.012
- Marin de Mas, I., E. Aguilar, A. Jayaraman, I. H. Polat, A. Martin-Bernabe, R. Bharat, C. Foguet, E. Mila, B. Papp, J. J. Centelles & M. Cascante. Cancer cell metabolism as new targets for novel designed therapies. Future Medicinal Chemistry, 6, 2014, 1791-810.
- Diaz-Moralli, S., M. Tarrado-Castellarnau, A. Miranda & M. Cascante. Targeting cell cycle regulation in cancer therapy. Pharmacology & Therapeutics, 138, 2013, 255-271.
- Nedyalkova, M.; Madurga, S.; Pisov, S.; Pastor, I.; Vilaseca, E.; Mas, F. Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence. Journal of Chemical Physics 137: 174701-1, 2012. doi: http://dx.doi.org/10.1063/1.4762830
- Sánchez, L.; Madurga, S.; Pukala, T.; Vilaseca, M.; López-Iglesias, C.; Robinson, C.V.; Giralt, E.; Carulla, N. A240 and A242 Amyloid Fibrils Exhibit Distinct Molecular Recycling Properties, Journal of the American Chemical Society, 133(17), 6505-6508, 2011. doi: http://dx.doi.org/10.1021/ja1117123
- Serra-Vidal, B.; Pujadas, L.; Rossi, D.; Soriano, D.; Madurga, S.; Carulla, N. Hydrogen/Deuterium Exchange-Protected Oligomers Populated during A2 Fibril Formation Correlate with Neuronal Cell Death, ACS Chemica Biology, 9(11), 2678-2685, 2014. doi: http://dx.doi.org/10.1021/cb500621x
- Kaplon, J.; Zheng, L.; Meissl, K.; Chaneton, B.; Selivanov, V.A.; Mackay, G.; van der Burg, S.H.; Verdegaal, E.M.; Cascante, M.; Shlomi, T.; Gottlieb, E.; Peeper, D.S. A key role for mitochondrial gatekeeper Pyruvate dehydrogenase in oncogene-induced senescence. Nature, 498, 109-112, 2013.
- Través, P.G.; Marín, S.; de Atauri, P.; Pimentel-Santillana, M.; Rodríguez-Prados, J.C.; Marín de Mas, I.; Selivanov, V.A.; Martín-Sanz, P.; Boscá, L.; Cascante, M. Relevance of the MEK/ERK signaling pathway in the metabolism of activated Macrophages: a metabolomic approach. Journal of Immunology, 188, 1402-1410, 2012.
- de Atauri, P.; Benito, A.; Vizán, P.; Zanuy, M.; Mangues, R.; Marín, S.; Cascante, M. Carbon metabolism and the sing of control coefficients in metabolic adaptations underlying K-ras transformation. Biochimica et Biophysica Acta-Bioenergetics, 1807, 746-754, 2011.
- Madurga, S.; Rey-Castro, C.; David, C.; Pastor, I.; Garcés, J.L.; Vilaseca, E.; Puy, J.; Mas, F. A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: proton binding of carboxylated latex particles as a case study. Journal of Chemical Physics, 135: 184103-1, 2011. doi: http://dx.doi.org/10.1063/1.3658484
- Pastor, I.; Vilaseca, E.; Madurga, S.; Garcés, J.L.; Cascante, M.; Mas, F. Effect of Cowding by Dextrans on the Hidrolysis of N-succinyl-L-phenyl-Ala-p-nitroanilide Catalyzed by alpha-Chymotrypsin upon Addition of Dextran with Different Concentrations and Sizes. Journal of Physical Chemistry B, vol. 115, num. 5, p. 1115-1121, 2011. doi: http://dx.doi.org/10.1021/jp105296
- Selivanov, V.; Votyakova, T.; Pivtoraiko, V.; Zeak, J.; Sukhomlin, T.; Trucco, M.; Roca, J.; Cascante, M. Reactive Oxygen Species Production by Forward and Reverse Electron Fluxes in the Mitochondrial Respiratory Chain. PLoS Computational Biology, 7, e1001115, 2011.
- Vilaseca, E.; Isvoran, A.; Madurga, S.; Pastor, I.; Garcés, J.L.; Mas, F. New insights into diffusion in 3D crowded media by Monte Carlo simulations: Effect of size, mobility and spatial distribution of obstacles. Physical Chemistry Chemical Physics, 13, 7396-7407, 2011. doi: http://dx.doi.org/10.1039/C0CP01218A
2006-2010
- Pastor, I.; Vilaseca, E.; Madurga, S.; Garcés, J.L.; Cascante, M.; Mas, F. Difussion of alpha-chymotrypsin in solution-crowded media. A fluorescence recovery after photobleaching study. Journal of Physical Chemistry B, 114, 4028-4034, 2010 & Erratum ibid 114, 12182, 2010. doi: http://dx.doi.org/10.1021/jp1067796.
- Garcés, J.L.; C. Rey-Castro; D. Calin; S. Madurga; F. Mas; I. Pastor; J. Puy. A model-independent link between the macroscopic and microscopic descriptions of multidentate macromolecular binding: relationship between stepwise, intrinsic and microscopic equilibrium constants. Journal of Physical Chemistry B, 113(46):15145-15155, 2009. doi: http://dx.doi.org/10.1021/jp9041815
- Selivanov, V.A.; Votyakova, T.V.; Trucco, M.; Roca, J.; Cascante, M. Bistability of mitochondrial respiration underlies paradoxical reactive oxygen species generation induced by anoxia. PLoS Computational Biology, 2009.
-
Garcés, J.L.; F. Mas; L. Acerenza; E. Mizraji. A Hierarchical Approach to Cooperativity in Macromolecular and Self-Assembling Binding Systems. Journal of Biological Physics 34(1-2):213-235, 2008. doi: http://dx.doi.org/10.1007/s10867-008-9116-x
-
Madurga, S.; A. Martín-Molina; E. Vilaseca; F. Mas; M. Quesada-Pérez. Effect of the surface charge discretization on electric double layers. A Monte Carlo simulation study. Journal of Chemical Physics 126(23):234703-234711, 2007. doi: http://dx.doi.org/10.1063/1.2741520
-
Garcés, J.L.; Koper, G.J.M.; Borkorec, M. Ionozation equilibria and conformational transitions in polyprotic molecules and polyelectrolytes. J. Phys. Chem. B, 110:10397-10950, 2006. doi: http://dx.doi.org/10.1021/jp060684i
-
Garcés, J.L.; Mas, F.; Puy, J. Conditional equilibrium constants in multicomponent heterogeneous adsorption. The conditional affinity spectrum. Journal of Chemical Physics 124(4):044710-1-44710-14, 2006. doi: http://dx.doi.org/10.1063/1.2162876
-
Ortega, F.; J.L. Garcés; F. Mas; B. Kholodenko; M. Cascante. Bistability from double phosphorylation in signal transduction. Kinetic and structural requirements. FEBS Journal, 273(17):3915-3926, 2006. doi: http://dx.doi.org/
2001-2005
-
Garcés, J.L.; F. Mas; J. Puy. Affinity distribution functions in multicomponent heterogeneous adsorption. Analytical inversion isotherms to obtain affinity spectra. Journal of Chemical Physics, 120:9266-9276, 2004. doi: http://dx.doi.org/
-
Garcés, J.L.; F. Mas; J. Cecília; E. Companys; J. Galceran; J. Salvador; J. Puy. Complexation isotherms in metal speciation studies at trace concentration levels. Voltammetric techniques in environmental samples. Physical Chemistry Chemical Physics, 4:3764-3773, 2002. doi: http://dx.doi.org/
- Ortega, F.; L. Acerenza; H.V. Westerhoff; F. Mas; M. Cascante. Product dependence and bifunctionality compromise the ultrasensitivity of signal transduction cascades. Proceedings of the National Academy of Sciences of the United States of America – PNAS 99:1170-1175, 2002. doi: http://dx.doi.org/10.1073/pnas.022267399
1996-2000
-
Meléndez, R.; Meléndez-Hevia, E.; Mach, J.; Mas, F.; Cascante, M. Physical constrains in the synthesis of glycogen which influence its structural homogeneity. A two-dimensional approach. Biophysical Journal, 75:106-114, 1998. doi: http://dx.doi.org/10.1016/S0006-3495(98)77498-3