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Models, Chemical
95
"Structure and electrical properties of a one-dimensional polymeric silver thiosaccharinate complex with argentophilic interactions:" (2018) Dennehy, M.;Amo-Ochoa, P.;Freire, E. (...)Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 74(2):186-193
"Inferring repeat-protein energetics from evolutionary information" (2017) Espada, R.;Parra, R.G.;Mora, T. (...)Ferreiro, D.U. PLoS Computational Biology. 13(6)
"Predicting the bioconcentration factor through a conformation-independent QSPR study" (2017) Aranda, J.F.;Bacelo, D.E.;Leguizamón Aparicio, M.S. (...)Duchowicz, P.R. SAR and QSAR in Environmental Research. 28(9):749-763
"Structural and Energetic Characterization of the Ankyrin Repeat Protein Family" (2015) Parra, R.G.; Espada, R.; Verstraete, N.; Ferreiro, D.U. PLoS Computational Biology. 11(12)
"Combined experimental and computational investigation of the absorption spectra of E- and Z-cinnamic acids in solution: The peculiarity of Z-cinnamics" (2015) Salum, M.L.; Arroyo Mañez, P.; Luque, F.J.; Erra-Balsells, R. Journal of Photochemistry and Photobiology B: Biology. 148:128-135
"Formation of complexes between hematite nanoparticles and a non-conventional galactomannan gum. Toward a better understanding on interaction processes" (2015) Busch, V.M.;Loosli, F.;Santagapita, P.R. (...)Stoll, S. Science of the Total Environment. 532:556-563
"Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite" (2015) Cuevasanta, E.;Zeida, A.;Carballal, S. (...)Alvarez, B. Free Radical Biology and Medicine. 80:93-100
"Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line" (2014) Lang, K.L.;Silva, I.T.;Machado, V.R. (...)De Melo, E.B. Journal of Molecular Graphics and Modelling. 48:70-79
"Wave turbulence in shallow water models" (2014) Clark Di Leoni, P.; Cobelli, P.J.; Mininni, P.D. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 89(6)
"Retrieval of relevant parameters of natural multilayer systems by means of bio-inspired optimization strategies" (2013) Macías, D.;Luna, A.;Skigin, D. (...)Schinca, D. Applied Optics. 52(11):2511-2520
"Retrieval of relevant parameters of natural multilayer systems by means of bio-inspired optimization strategies" (2013) Macías, D.;Luna, A.;Skigin, D. (...)Schinca, D. Applied Optics. 52(11):2511-2520
"Pb(II) binding to humic substances: An equilibrium and spectroscopic study" (2013) Orsetti, S.; Marco-Brown, J.L.; Andrade, E.M.; Molina, F.V. Environmental Science and Technology. 47(15):8325-8333
"Anticoagulant activity of a unique sulfated pyranosic (1→3)-β-L- arabinan through direct interaction with thrombin" (2013) Fernández, P.V.;Quintana, I.;Cerezo, A.S. (...)Ciancia, M. Journal of Biological Chemistry. 288(1):223-233
"Classical transients and the support of open quantum maps" (2013) Carlo, G.G.;Wisniacki, D.A.;Ermann, L. (...)Borondo, F. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 87(1)
"Ideal evolution of magnetohydrodynamic turbulence when imposing Taylor-Green symmetries" (2013) Brachet, M.E.;Bustamante, M.D.;Krstulovic, G. (...)Rosenberg, D. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 87(1)
"Sensitivity to perturbations and quantum phase transitions" (2013) Wisniacki, D.A.; Roncaglia, A.J. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 87(5)
"From free to effective diffusion coefficients in fluorescence correlation spectroscopy experiments" (2013) Ipiña, E.P.; Dawson, S.P. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 87(2)
"pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4" (2012) Di Russo, N.V.; Estrin, D.A.; Martí, M.A.; Roitberg, A.E. PLoS Computational Biology. 8(11)
"Viscosity of supercooled aqueous glycerol solutions, validity of the Stokes-Einstein relationship, and implications for cryopreservation" (2012) Trejo González, J.A.; Paula Longinotti, M.; Corti, H.R. Cryobiology. 65(2):159-162
"Modelling chlorophyll fluorescence of kiwi fruit (Actinidia deliciosa)" (2012) Novo, J.M.; Iriel, A.; Lagorio, M.G. Photochemical and Photobiological Sciences. 11(4):724-730
"Chemical Reaction Systems with Toric Steady States" (2012) Pérez Millán, M.; Dickenstein, A.; Shiu, A.; Conradi, C. Bulletin of Mathematical Biology. 74(5):1027-1065
"Batch and dynamic biosorption of basic dyes from binary solutions by alkaline-treated cypress cone chips" (2012) Fernandez, M.E.; Nunell, G.V.; Bonelli, P.R.; Cukierman, A.L. Bioresource Technology. 106:55-62
"Beating spatio-temporal coupling: Implications for pulse shaping and coherent control experiments" (2011) Brinks, D.; Hildner, R.; Stefani, F.D.; Van Hulst, N.F. Optics Express. 19(27):26486-26499
"Cadmium toxicity in tadpoles of Rhinella arenarum in relation to calcium and humic acids" (2011) Mastrángelo, M.; Dos Santos Afonso, M.; Ferrari, L. Ecotoxicology. 20(6):1225-1232
"Influence of hydrodynamic coupling on the electric linear dichroism of DNA fragments" (2011) Umazano, J.P.; Bertolotto, J.A. Journal of Chemical Physics. 134(12)
"How Far is Complex Balancing from Detailed Balancing?" (2011) Dickenstein, A.; Millán, M.P. Bulletin of Mathematical Biology. 73(4):811-828
"Degradation of β-carotene in amorphous polymer matrices. Effect of water sorption properties and physical state" (2011) Ramoneda, X.A.; Ponce-Cevallos, P.A.; Buera, M.D.P.; Elizalde, B.E. Journal of the Science of Food and Agriculture. 91(14):2587-2593
"Functional cooperation between BiP and calreticulin in the folding maturation of a glycoprotein in Trypanosoma cruzi" (2011) Labriola, C.A.; Giraldo, A.M.V.; Parodi, A.J.; Caramelo, J.J. Molecular and Biochemical Parasitology. 175(2):112-117
"Aromatic-aromatic interactions in proteins: Beyond the dimer" (2011) Lanzarotti, E.;Biekofsky, R.R.;Estrin, D.A. (...)Turjanski, A.G. Journal of Chemical Information and Modeling. 51(7):1623-1633
"A caged nicotine with nanosecond range kinetics and visible light sensitivity" (2010) Filevich, O.; Salierno, M.; Etchenique, R. Journal of Inorganic Biochemistry. 104(12):1248-1251
"Successful stabilization of the elusive species {FeNO}8 in a heme model" (2010) Pellegrino, J.; Bari, S.E.; Bikiel, D.E.; Doctorovich, F. Journal of the American Chemical Society. 132(3):989-995
"Effectiveness of Cupressus sempervirens cones as biosorbent for the removal of basic dyes from aqueous solutions in batch and dynamic modes" (2010) Fernandez, M.E.; Nunell, G.V.; Bonelli, P.R.; Cukierman, A.L. Bioresource Technology. 101(24):9500-9507
"Simulations of transport regime in electrodeposition in different viscosity scenarios" (2010) Gutman Grinbank, S.;Soba, A.;Gonzalez, G.A. (...)Marshall, G. 2010 32nd Annual International Conference of the IEEE Engineering in Medicine and Biology Society, EMBC'10:3241-3244
"Lubricants from chemically modified vegetable oils" (2010) Campanella, A.; Rustoy, E.; Baldessari, A.; Baltanás, M.A. Bioresource Technology. 101(1):245-254
"Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds" (2009) Mercader, A.G.;Duchowicz, P.R.;Fernández, F.M. (...)Thomas, A.H. Journal of Molecular Graphics and Modelling. 28(1):12-19
"Potentiality of lignin from the Kraft pulping process for removal of trace nickel from wastewater: Effect of demineralisation" (2009) Betancur, M.; Bonelli, P.R.; Velásquez, J.A.; Cukierman, A.L. Bioresource Technology. 100(3):1130-1137
"How mitogen-activated protein kinases recognize and phosphorylate their targets: A QM/MM study" (2009) Turjanski, A.G.; Hummer, G.; Gutkind, J.S. Journal of the American Chemical Society. 131(17):6141-6148
"Critical role of the solvent environment in galectin-1 binding to the disaccharide lactose" (2009) Di Lella, S.;Ma, L.;Díaz Ricci, J.C. (...)Álvarez, R.M.S. Biochemistry. 48(4):786-791
"Molecular basis for the ph dependent structural transition of nitrophorin 4" (2009) Martí, M.A.; Estrin, D.A.; Roitberg, A.E. Journal of Physical Chemistry B. 113(7):2135-2142
"Synthesis of 9-β-d-arabinofuranosylguanine by combined use of two whole cell biocatalysts" (2009) Médici, R.; Iribarren, A.M.; Lewkowicz, E.S. Bioorganic and Medicinal Chemistry Letters. 19(15):4210-4212
"In situ modification of activated carbons developed from a native invasive wood on removal of trace toxic metals from wastewater" (2009) de Celis, J.; Amadeo, N.E.; Cukierman, A.L. Journal of Hazardous Materials. 161(1):217-223
"Density profiles of Ar adsorbed in slits of C O2: Spontaneous symmetry breaking revisited" (2008) Szybisz, L.; Sartarelli, S.A. Journal of Chemical Physics. 128(12)
"Nitrosation of N-methylhydroxylamine by nitroprusside. A kinetic and mechanistic study" (2008) Gutiérrez, M.M.; Alluisetti, G.B.; Olabe, J.A.; Amorebieta, V.T. Dalton Transactions(37):5025-5030
"1-D polymers with alternate Cu2 and Ln2 units (Ln = Gd, Er, Y) and carboxylate linkages" (2008) Calvo, R.;Rapp, R.E.;Chagas, E. (...)Perec, M. Inorganic Chemistry. 47(22):10389-10397
"The system of xylogalactans from the red seaweed Jania rubens (Corallinales, Rhodophyta)" (2008) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 343(15):2613-2622
"On the unusual 2JC2-Hf coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes" (2008) Pérez, C.;Suardíaz, R.;Ortiz, P.J. (...)Contreras, R.H. Magnetic Resonance in Chemistry. 46(9):846-850
"Atomic partition of the optical rotatory power of methylhydroperoxide" (2008) Sánchez, M.;Ferraro, M.B.;Alkorta, I. (...)Sauer, S.P.A. Journal of Chemical Physics. 128(6)
"Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest" (2008) Botek, E.;Giribet, C.;De Azua, M.R. (...)Bernik, D. Journal of Physical Chemistry A. 112(30):6992-6998
"Properties of mutated murine α4β2 nicotinic receptors linked to partial epilepsy" (2008) Lipovsek, M.;Plazas, P.;Savino, J. (...)Katz, E. Neuroscience Letters. 434(2):165-169
"β-Carotene encapsulation in a mannitol matrix as affected by divalent cations and phosphate anion" (2007) Sutter, S.C.; Buera, M.P.; Elizalde, B.E. International Journal of Pharmaceutics. 332(1-2):45-54
"Turing patterns inside cells" (2007) Strier, D.E.; Dawson, S.P. PLoS ONE. 2(10)
"Endotoxin detection in a competitive electrochemical assay: Synthesis of a suitable endotoxin conjugate" (2007) Priano, G.; Pallarola, D.; Battaglini, F. Analytical Biochemistry. 362(1):108-116
"Matrix-assisted ultraviolet laser desorption/ionization time-of-flight (UV-MALDI-TOF) mass spectra of N-acylated and N,O-acylated glycosylamines" (2007) Sato, Y.;Fukuyama, Y.;Nonami, H. (...)Matulewicz, M.C. Carbohydrate Research. 342(17):2567-2574
"Complexing capacity of natural waters carrying a great amount of suspended matter" (2007) Minaberry, Y.S.; Gordillo, G.J. Chemosphere. 69(9):1465-1473
"Two new dialkoxycarbonylated nucleosides obtained through a regioselective enzymatic alcoholysis" (2007) Capello, M.; Imanishi, L.; Iglesias, L.E.; Iribarren, A.M. Biotechnology Letters. 29(8):1217-1220
"Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin" (2007) Jubert, A.H.;Alegre, M.L.;Diez, R.P. (...)Szewczuk, V.D. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 66(4-5):1208-1221
"Modeling heme proteins using atomistic simulations" (2006) Bikiel, D.E.;Boechi, L.;Capece, L. (...)Estrin, D.A. Physical Chemistry Chemical Physics. 8(48):5611-5628
"Hypothyroid phenotype is contributed by mitochondrial complex I inactivation due to translocated neuronal nitric-oxide synthase" (2006) Franco, M.C.;Antico Arciuch, V.G.;Peralta, J.G. (...)Carreras, M.C. Journal of Biological Chemistry. 281(8):4779-4786
"Nanostructured modified electrodes: Role of ions and solvent flux in redox active polyelectrolyte multilayer films" (2006) Tagliazucchi, M.; Grumelli, D.; Calvo, E.J. Physical Chemistry Chemical Physics. 8(43):5086-5095
"A model considering light reabsorption processes to correct in vivo chlorophyll fluorescence spectra in apples" (2006) Ramos, M.E.; Lagorio, M.G. Photochemical and Photobiological Sciences. 5(5):508-512
"A yeast sterol carrier protein with fatty-acid and fatty-acyl-CoA binding activity" (2006) Ferreyra, R.G.;Burgardt, N.I.;Milikowski, D. (...)Ermácora, M.R. Archives of Biochemistry and Biophysics. 453(2):197-206
"Eosin fluorescence changes during Rb+ occlusion in the Na +/K+-ATPase" (2006) Montes, M.R.; González-Lebrero, R.M.; Garrahan, P.J.; Rossi, R.C. Biochemistry. 45(43):13093-13100
"An orbital localization criterion based on the theory of "fuzzy" atoms" (2006) Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. Journal of Computational Chemistry. 27(5):596-608
"Quasi-equilibrium volume changes of polyaniline films upon redox switching. formal potential distribution and configurational modeling" (2005) Lizarraga, L.; Andrade, E.M.; Florit, M.I.; Molina, F.V. Journal of Physical Chemistry B. 109(40):18815-18821
"Mechanisms of NO release by N1-nitrosomelatonin: Nucleophilic attack versus reducing pathways" (2005) De Biase, P.M.; Turjanski, A.G.; Estrin, D.A.; Doctorovich, F. Journal of Organic Chemistry. 70(15):5790-5798
"Solvation and structure of LiAIH4 in ethereal solvents" (2005) Bikiel, D.E.;Di Salvo, F.;González Lebrero, M.C. (...)Estrin, D.A. Inorganic Chemistry. 44(15):5286-5292
"Solvent effects on peroxynitrite structure and properties from QM/MM simulations" (2005) Lebrero, M.C.G.; Perissinotti, L.L.; Estrin, D.A. Journal of Physical Chemistry A. 109(42):9598-9604
"Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage" (2005) Pantano, D.A.; Sonoda, M.T.; Skaf, M.S.; Laria, D. Journal of Physical Chemistry B. 109(15):7365-7372
"Reactions of Diels-Alder adducts of a sugar-derived dihydropyranone leading to fused polycyclic compounds" (2004) Capaccio, C.A.I.; Varela, O. Carbohydrate Research. 339(6):1207-1213
"Modeling solid-state effects on NMR chemical shifts using electrostatic models" (2004) Di Fiori, N.;Orendt, A.M.;Caputo, M.C. (...)Facelli, J.C. Magnetic Resonance in Chemistry. 42(SPLISS1):S41-S47
"In vitro and in vivo antiherpetic activity of three new synthetic brassinosteroid analogues" (2004) Michelini, F.M.;Ramírez, J.A.;Berra, A. (...)Alché, L.E. Steroids. 69(11-12):713-720
"Role of complexing agents in the appearance of Turing patterns" (2004) Strier, D.E.; Dawson, S.P. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 69(6 2):066207-1-066207-10
"Mepyramine, a histamine H1 receptor inverse agonist, binds preferentially to a G protein-coupled form of the receptor and sequesters G protein" (2004) Fitzsimons, C.P.;Monczor, F.;Fernández, N. (...)Davio, C. Journal of Biological Chemistry. 279(33):34431-34439
"Modulation of the NO trans effect in heme proteins: Implications for the activation of soluble guanylate cyclase" (2003) Martí, M.A.;Scherlis, D.A.;Doctorovich, F.A. (...)Estrin, D.A. Journal of Biological Inorganic Chemistry. 8(6):595-600
"Calculation of dipole-shielding polarizabilities (σ αβγI): The influence of uniform electric field effects on the shielding of backbone nuclei in proteins" (2003) Boyd, J.;Domene, C.;Redfield, C. (...)Lazzeretti, P. Journal of the American Chemical Society. 125(32):9556-9557
"FRET imaging" (2003) Jares-Erijman, E.A.; Jovin, T.M. Nature Biotechnology. 21(11):1387-1395
"6,19-carbon-bridged steroids. Synthesis of 6,19-methano-progesterone" (2003) Joselevich, M.; Ghini, A.A.; Burton, G. Organic and Biomolecular Chemistry. 1(6):939-943
"Nitrosation of melatonin by nitric oxide: A computational study" (2001) Turjanski, A.G.;Sáenz, D.A.;Doctorovich, F. (...)Rosenstein, R.E. Journal of Pineal Research. 31(2):97-101
"Nitric oxide binding to ferric cytochrome P450: A computational study" (2000) Scherlis, D.A.; Cymeryng, C.B.; Estrin, D.A. Inorganic Chemistry. 39(11):2352-2359
"Mechanistic studies of the rearrangements of steroidal 16,17-ketols and syntheses of 20→16-cis-γ-carbolactones" (1999) Bruttomesso, A.C.; Doller, D.; Gros, E.G. Bioorganic and Medicinal Chemistry. 7(5):943-947
"Folding of a pressure-denatured model protein" (1999) Mohana-Borges, R.; Silva, J.L.; Ruiz-Sanz, J.; De Prat-Gay, G. Proceedings of the National Academy of Sciences of the United States of America. 96(14):7888-7893
"The glycosyl-aldonolactone approach for the synthesis of β-d-Galf-(1→3)-d-Manp and 3-deoxy-β-d-xylo-hexofuranosyl-(1→3)-d-Manp" (1998) Marino, C.; Chiocconi, A.; Varela, O.; De Lederkremer, R.M. Carbohydrate Research. 311(4):183-189
"Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors" (1998) Ferraro, M.B.; Repetto, V.; Facelli, J.C. Solid State Nuclear Magnetic Resonance. 10(4):185-189
"Acid hydrolysis of diazepam. Kinetic study of the reactions of 2‐(N‐methylamino)‐5‐chlorobenzophenone, with HCl in MeOHH2O" (1995) Nudelman, N.S.; de Waisbaum, R.G. Journal of Pharmaceutical Sciences. 84(8):998-1004
"An intermediate in cyclic β1-2 glucan biosynthesis" (1985) Zorreguieta, A.; Ugalde, R.A.; Leloir, L.F. Biochemical and Biophysical Research Communications. 126(1):352-357
"Allosteric properties of yeast glycogen synthetase. I. General kinetic study" (1967) Rothman, L.B.; Cabib, E. Biochemistry. 6(7):2098-2106