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116

"High-dose coenzyme Q10-loaded oleogels for oral therapeutic supplementation" (2019) Masotta, N.E.;Martinefski, M.R.;Lucangioli, S. (...)Tripodi, V.P. International Journal of Pharmaceutics. 556:9-20

"Mechanistic Insights into a Chiral Phosphoric Acid-Catalyzed Asymmetric Pinacol Rearrangement" (2018) Falcone, B.N.; Grayson, M.N.; Rodriguez, J.B. Journal of Organic Chemistry. 83(23):14683-14687

"Oxidation at C-16 enhances butyrylcholinesterase inhibition in lupane triterpenoids" (2018) Castro, M.J.; Richmond, V.; Faraoni, M.B.; Murray, A.P. Bioorganic Chemistry. 79:301-309

"Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase" (2018) Kashif, M.;Chacón-Vargas, K.F.;López-Cedillo, J.C. (...)Rivera, G. European Journal of Medicinal Chemistry. 156:252-268

"Synthesis and activity evaluation of a series of cholanamides as modulators of the liver X receptors" (2018) Martínez, M.D.;Ghini, A.A.;Dansey, M.V. (...)Burton, G. Bioorganic and Medicinal Chemistry. 26(5):1092-1101

"Three new dihydro-β-agarofuran sesquiterpenes from the seeds of Maytenus boaria" (2018) Paz, C.;Heydenreich, M.;Schmidt, B. (...)Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 74(5):564-570

"Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants" (2018) Caputo, M.C.; Alkorta, I.; Provasi, P.F.; Sauer, S.P.A. Molecular Physics. 116(18):2396-2405

"QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors" (2018) Duchowicz, P.R.;Bacelo, D.E.;Fioressi, S.E. (...)Romanelli, G.P. Medicinal Chemistry Research. 27(2):420-428

"New coordination polymers based on 2-methylimidazole and transition metal nitroprusside containing building blocks: Synthesis, structure and magnetic properties" (2018) Di Santo, A.;Osiry, H.;Reguera, E. (...)Gil, D.M. New Journal of Chemistry. 42(2):1347-1355

"Exhaustive rotamer search of the 4C1 conformation of α- and β-D-galactopyranose" (2017) Del Vigo, E.A.; Marino, C.; Stortz, C.A. Carbohydrate Research. 448:136-147

"Molecular dynamics simulations of the glucocorticoid receptor DNA-binding domain suggest a role of the lever-arm mobility in transcriptional output" (2017) Álvarez, L.D.; Presman, D.M.; Pecci, A. PLoS ONE. 12(12)

"A dihydro-β-agarofuran sesquiterpene from Maytenus boaria" (2017) Paz, C.;Von Dossow, D.;Tiznado, V. (...)Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 73(6):451-457

"Fluorinated oxysterol analogues: Synthesis, molecular modelling and LXRβ activity" (2017) Rodriguez, C.R.;Alvarez, L.D.;Dansey, M.V. (...)Burton, G. Journal of Steroid Biochemistry and Molecular Biology. 165:268-276

"IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair" (2017) Giribet, C.G.; Ruiz De Azúa, M.C. Journal of Physical Chemistry A. 121(15):2960-2970

"Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure" (2016) Romero, J.M.;Trujillo, M.;Estrin, D.A. (...)Di Lella, S. Glycobiology. 26(12):1317-1327

"21-hydroxy-6,19-epoxyprogesterone: A promising therapeutic agent and a molecular tool for deciphering glucocorticoid action" (2016) Pecci, A.; Alvarez, L.D.; Presman, D.M.; Burton, G. Mini-Reviews in Medicinal Chemistry. 16

"Alternative Conformations of Cytochrome c: Structure, Function, and Detection" (2016) Hannibal, L.;Tomasina, F.;Capdevila, D.A. (...)Radi, R. Biochemistry. 55(3):407-428

"Antioxidant properties in a non-polar environment of difluoromethyl bioisosteres of methyl hydroxycinnamates" (2016) Martínez, M.D.;Luna, L.;Tesio, A.Y. (...)Burton, G. Journal of Pharmacy and Pharmacology. 68(2):233-244

"PrxQ B from Mycobacterium tuberculosis is a monomeric, thioredoxin-dependent and highly efficient fatty acid hydroperoxide reductase" (2016) Reyes, A.M.;Vazquez, D.S.;Zeida, A. (...)Trujillo, M. Free Radical Biology and Medicine. 101:249-260

"Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways" (2016) Estarellas, C.;Capece, L.;Seira, C. (...)Christov C.Z. Advances in Protein Chemistry and Structural Biology. 105:59-80

"Activity of Fluorine-Containing Analogues of WC-9 and Structurally Related Analogues against Two Intracellular Parasites: Trypanosoma cruzi and Toxoplasma gondii" (2016) Chao, M.N.;Li, C.;Storey, M. (...)Rodriguez, J.B. ChemMedChem. 11(24):2690-2702

"Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications" (2016) Álvarez, L.;Lewis-Ballester, A.;Roitberg, A. (...)Capece, L. Biochemistry. 55(19):2785-2793

"Antiviral activity of an N-allyl acridone against dengue virus" (2015) Mazzucco, M.B.;Talarico, L.B.;Vatansever, S. (...)Damonte, E.B. Journal of Biomedical Science. 22(1)

"Small molecules as anti-TNF drugs" (2015) Richmond, V.;Michelini, F.M.;Bueno, C.A. (...)Ramírez, J.A. Current Medicinal Chemistry. 22(25):2920-2942

"Imidazothiazole and related heterocyclic systems. Synthesis, chemical and biological properties" (2015) Fascio, M.L.; Errea, M.I.; D'Accorso, N.B. European Journal of Medicinal Chemistry. 90:666-683

"Molecular mechanism of myoglobin autoxidation: Insights from computer simulations" (2015) Arcon, J.P.;Rosi, P.;Petruk, A.A. (...)Estrin, D.A. Journal of Physical Chemistry A. 119(5):1802-1813

"Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures" (2015) Modenutti, C.;Gauto, D.;Radusky, L. (...)Marti, M.A. Glycobiology. 25(2):181-196

"Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces" (2015) Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of the American Chemical Society. 137(33):10618-10623

"Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets" (2015) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 119(29):9123-9128

"Conformationally restricted 3,5-O-(di-tert-butylsilylene)-d- galactofuranosyl thioglycoside donor for 1,2-cis α-d-galactofuranosylation" (2014) Tilve, M.J.; Gallo-Rodriguez, C. Carbohydrate Research. 397:7-17

"The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step" (2014) Zeida, A.;Reyes, A.M.;Lebrero, M.C.G. (...)Estrin, D.A. Chemical Communications. 50(70):10070-10073

"Hobartine: A tetracyclic indole alkaloid extracted from Aristotelia chilensis (maqui)" (2014) Paz Robles, C.; Badilla Vidal, N.; Suarez, S.; Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 70:1075-1078

"Two drimane lactones, valdiviolide and 11-epivaldiviolide, in the form of a 1:1 cocrystal obtained from Drimys winteri extracts" (2014) Paz Robles, C.; Mercado, D.; Suarez, S.; Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 70:1112-1115

"New insights into molecular recognition of 1,1-bisphosphonic acids by farnesyl diphosphate synthase" (2014) Ferrer-Casal, M.;Li, C.;Galizzi, M. (...)Rodriguez, J.B. Bioorganic and Medicinal Chemistry. 22(1):398-405

"Interplay of the H-bond donor-acceptor role of the distal residues in hydroxyl ligand stabilization of Thermobifida fusca truncated hemoglobin" (2014) Nicoletti, F.P.;Bustamante, J.P.;Droghetti, E. (...)Smulevich, G. Biochemistry. 53(51):8021-8030

"Fluorescence enhancement of a fluorescein derivative upon adsorption on cellulose" (2014) Lopez, S.G.;Crovetto, L.;Alvarez-Pez, J.M. (...)San Román, E. Photochemical and Photobiological Sciences. 13(9):1311-1320

"Design and synthesis of hydrolytically stable multivalent ligands bearing thiodigalactoside analogues for peanut lectin and human galectin-3 binding" (2014) Cagnoni, A.J.; Kovensky, J.; Uhrig, M.L. Journal of Organic Chemistry. 79(14):6456-6467

"Small ligand-globin interactions: Reviewing lessons derived from computer simulation" (2013) Capece, L.;Boechi, L.;Perissinotti, L.L. (...)Estrin, D.A. Biochimica et Biophysica Acta - Proteins and Proteomics. 1834(9):1722-1738

"The allosteric modulation of thyroxine-binding globulin affinity is entropy driven" (2013) Petruk, A.A.; Labanda, M.S.; Álvarez, R.M.S.; Marti, M.A. Biochimica et Biophysica Acta - General Subjects. 1830(6):3570-3577

"The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin" (2013) Ferreiro, D.N.; Boechi, L.; Estrin, D.A.; Martí, M.A. Journal of Inorganic Biochemistry. 119:75-84

"A DFT study of hydrogen bond formation into nucleophilic diamines in aprotic solvent media" (2013) Bergero, F.; Alvaro, C.E.S.; Nudelman, N.S.; de Debiaggi, S.R. Journal of the Argentine Chemical Society. 100:35-47

"Electrostatically driven second-sphere ligand switch between high and low reorganization energy forms of native cytochrome c" (2013) Alvarez-Paggi, D.;Castro, M.A.;Tórtora, V. (...)Murgida, D.H. Journal of the American Chemical Society. 135(11):4389-4397

"Differential O-3/O-4 selectivity in the glycosylation of N-dimethylmaleoyl-protected hexosamine acceptors: Effect of a conformationally armed (superarmed) glycosyl donor" (2013) Della Felice, F.; Rúveda, E.A.; Stortz, C.A.; Colombo, M.I. Carbohydrate Research. 380:167-173

"Three transition-metal complexes with the macrocyclic ligand meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (L): [Cu(ClO4)2(L)], [Zn(NO3)2(L)] and [CuCl(L)(H2O)]Cl" (2013) Yasmin, S.;Suarez, S.;Doctorovich, F. (...)Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 69(8):862-867

"Two solvatomorphic forms of a copper complex formulated as Cu( 1)(ClO4)2-1.2H2O and Cu(1)(ClO4)2, where 1 is 3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane" (2013) Nath, B.C.;Suarez, S.;Doctorovich, F. (...)Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 69(7):689-695

"Water defects induced by expansion and electrical fields in DMPC and DMPE monolayers: Contribution of hydration and confined water" (2013) Almaleck, H.; Gordillo, G.J.; Disalvo, A. Colloids and Surfaces B: Biointerfaces. 102:871-878

"H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin" (2013) Nicoletti, F.P.;Droghetti, E.;Howes, B.D. (...)Smulevich, G. Biochimica et Biophysica Acta - Proteins and Proteomics. 1834(9):1901-1909

"Four NiII complexes with the new cyclam-methylimidazole ligand 1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4,8,11-tetraazacyclotetradecane" (2012) De Candia, A.G.; Molnar, M.; Slep, L.D.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 68(5):m121-m126

"Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: Computer simulation studies in model tyrosine-cysteine peptides in solution" (2012) Petruk, A.A.;Bartesaghi, S.;Trujillo, M. (...)Radi, R. Archives of Biochemistry and Biophysics. 525(1):82-91

"Eosin y triplet state as a probe of spatial heterogeneity in microcrystalline cellulose" (2012) Rodríguez, H.B.;Román, E.S.;Duarte, P. (...)Vieira Ferreira, L.F. Photochemistry and Photobiology. 88(4):831-839

"Structural analysis of methyl 6-O-benzyl-2-deoxy-2-dimethylmaleimido- α-D-allopyranoside by X-ray crystallography, NMR, and QM calculations: Hydrogen bonding and comparison of density functionals" (2012) Colombo, M.I.;Rúveda, E.A.;Gorlova, O. (...)Stortz, C.A. Carbohydrate Research. 353:79-85

"Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants" (2012) Provasi, P.F.;Caputo, M.C.;Sauer, S.P.A. (...)Elguero, J. Computational and Theoretical Chemistry. 998:98-105

"Critical analysis of the through-space transmission of NMR J FH spin-spin coupling constants" (2012) Contreras, R.H.; Ducati, L.C.; Tormena, C.F. International Journal of Quantum Chemistry. 112(19):3158-3163

"CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?" (2012) Giribet, C.G.; Ruiz De Azúa, M.C. Journal of Physical Chemistry A. 116(49):12175-12183

"Fluoride as a probe for h-bonding interactions in the active site of heme proteins: The case of thermobifida fusca hemoglobin" (2011) Nicoletti, F.P.;Droghetti, E.;Boechi, L. (...)Smulevich, G. Journal of the American Chemical Society. 133(51):20970-20980

"Ligand migration in the apolar tunnel of Cerebratulus lacteus mini-hemoglobin" (2011) Pesce, A.;Nardini, M.;Dewilde, S. (...)Olson, J.S. Journal of Biological Chemistry. 286(7):5347-5358

"Biological activity and ligand binding mode to the progesterone receptor of A-homo analogues of progesterone" (2011) Alvarez, L.D.;Dansey, M.V.;Martí, M.A. (...)Burton, G. Bioorganic and Medicinal Chemistry. 19(5):1683-1691

"Molecular basis for the substrate stereoselectivity in tryptophan dioxygenase" (2011) Capece, L.;Lewis-Ballester, A.;Marti, M.A. (...)Yeh, S.-R. Biochemistry. 50(50):10910-10918

"Bis[(dihydrogen pyrophosphatoκ-2 O,O′)(2,2′: 6′,2″-terpyridine-κ3 N,N′,N″)copper(II) ] 4.5-hydrate" (2011) Perec, M.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 67(5):m140-m144

"Structural basis for ligand recognition in a mushroom lectin: Solvent structure as specificity predictor" (2011) Gauto, D.F.;Di Lella, S.;Estrin, D.A. (...)Martí, M.A. Carbohydrate Research. 346(7):939-948

"1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?" (2011) Cormanich, R.A.;Moreira, M.A.;Freitas, M.P. (...)Tormena, C.F. Magnetic Resonance in Chemistry. 49(12):763-767

"Proton transfer from 2-naphthol to aliphatic amines in supercritical CO 2" (2011) Simoncelli, S.; Hoijemberg, P.A.; Japas, M.L.; Aramendía, P.F. Journal of Physical Chemistry A. 115(50):14243-14248

"Hydrogen-bonded nucleophile effects in ANS: The reactions of 1-chloro and 1-fluoro-2,4-dinitrobenzene with 2-guanidinobenzimidazole, 1-(2-aminoethyl) piperidine and N-(3-aminopropyl)morpholine in aprotic solvents" (2011) Alvaro, C.E.S.; Ayala, A.D.; Nudelman, N.S. Journal of Physical Organic Chemistry. 24(2):101-109

"Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from campylobacter jejuni" (2011) Arroyo Mañez, P.;Lu, C.;Boechi, L. (...)Estrin, D.A. Biochemistry. 50(19):3946-3956

"Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model." (2011) Constantin, J.G.;Fris, A.R.;Appignanesi, G. (...)Corti, H. The European physical journal. E, Soft matter. 34(11):126

"Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" (2011) Gelman Constantin, J.;Rodriguez Fris, A.;Appignanesi, G. (...)Corti, H. European Physical Journal E. 34(11)

"Prediction of native-state hydrogen exchange from perfectly funneled energy landscapes" (2011) Craig, P.O.;Lätzer, J.;Weinkam, P. (...)Wolynes, P.G. Journal of the American Chemical Society. 133(43):17463-17472

"A comparative study of the O-3 reactivity of isomeric N-dimethylmaleoyl- protected d-glucosamine and d-allosamine acceptors" (2011) Colombo, M.I.; Stortz, C.A.; Rúveda, E.A. Carbohydrate Research. 346(5):569-576

"Self-assembly of a silylated steroid-based organogelator and its use as template for the in situ sol-gel polymerization of tetraethyl orthosilicate" (2010) Edelsztein, V.C.; Burton, G.; Di Chenna, P.H. Tetrahedron. 66(12):2162-2167

"Sulfide binding properties of truncated hemoglobins" (2010) Nicoletti, F.P.;Comandini, A.;Bonamore, A. (...)Boffi, A. Biochemistry. 49(10):2269-2278

"Heme pocket structural properties of a bacterial truncated hemoglobin from thermobifida fusca" (2010) Droghetti, E.;Nicoletti, F.P.;Bonamore, A. (...)Feis, A. Biochemistry. 49(49):10394-10402

"Diaqua-(oxydiacetato-3 O,O′,O″)(pyridine-3- carboxamide-N 1)copper(II)" (2009) Perec, M.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 65(8):m296-m298

"Chromophore structure of cyanobacterial phytochrome Cph1 in the Pr state: Reconciling structural and spectroscopic data by QM/MM calculations" (2009) Mroginski, M.A.;Von Stetten, D.;Escobar, F.V. (...)Hildebrandt, P. Biophysical Journal. 96(10):4153-4163

"Synthesis and biological activity of brassinosteroids fluorinated at C-2" (2009) Acebedo, S.L.; Ramírez, J.A.; Galagovsky, L.R. Steroids. 74(4-5):435-440

"Synthesis of C-C bonded dimeric steroids by olefin metathesis" (2009) Edelsztein, V.C.; Di Chenna, P.H.; Burton, G. Tetrahedron. 65(18):3615-3623

"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

"CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes" (2008) Giribet, C.G.; Ruiz De Azúa, M.C. Journal of Physical Chemistry A. 112(18):4386-4393

"Conformational and electronic effects on the regioselectivity of the glycosylation of different anomers of N-dimethylmaleoyl-protected glucosamine acceptors" (2008) Bohn, M.L.; Colombo, M.I.; Rúveda, E.A.; Stortz, C.A. Organic and Biomolecular Chemistry. 6(3):554-561

"Theoretical insight into the hydroxylamine oxidoreductase mechanism" (2008) Fernández, M.L.; Estrin, D.A.; Bari, S.E. Journal of Inorganic Biochemistry. 102(7):1523-1530

"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

"Oxygen affinity controlled by dynamical distal conformations: The soybean leghemoglobin and the Paramecium caudatum hemoglobin cases" (2007) Martí, M.A.;Capece, L.;Bikiel, D.E. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 68(2):480-487

"Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity" (2006) Martí, M.A.;Bikiel, D.E.;Crespo, A. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 62(3):641-648

"Characterization of the farnesyl pyrophosphate synthase of Trypanosoma cruzi by homology modeling and molecular dynamics" (2006) Sigman, L.; Sánchez, V.M.; Turjanski, A.G. Journal of Molecular Graphics and Modelling. 25(3):345-352

"Heme protein oxygen affinity regulation exerted by proximal effects" (2006) Capece, L.;Marti, M.A.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 128(38):12455-12461

"Naturally-occurring cyclopeptides: Structures and bioactivity" (2006) Pomilio, A.B.; Battista, M.E.; Vitale, A.A. Current Organic Chemistry. 10(16):2075-2121

"Additive effects in the modeling of oligosaccharides with MM3 at high dielectric constants: An approach to the 'multiple minimum problem'" (2006) Stortz, C.A. Carbohydrate Research. 341(5):663-671

"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

"The photorelease of nitrogen monoxide (NO) from pentacyanonitrosyl coordination compounds of group 8 metals" (2005) Videla, M.; Braslavsky, S.E.; Olabe, J.A. Photochemical and Photobiological Sciences. 4(1):75-82

"Role of hydrogen-bonded nucleophiles in aromatic nucleophilic substitutions in aprotic solvents. Reactions of halonitrobenzenes with ethylenediamine, 3-dimethylamino-1-propylamine and histamine in toluene" (2005) Alvaro, C.E.S.; Nudelman, N.S. Journal of Physical Organic Chemistry. 18(8):880-885

"Crystal structure and magnetic properties of lanthanide-trans-2-butenoate polymers (Ln = La, Pr, Dy, Ho)" (2005) Baggio, R.; Garland, M.T.; Peña, O.; Perec, M. Inorganica Chimica Acta. 358(7):2332-2340

"CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds" (2005) Giribet, C.G.; Ruiz De Azúa, M.C. Journal of Physical Chemistry A. 109(51):11980-11988

"Synthesis and structure of two polymeric barium-oxydiacetates: [Ba(oda)·H2O]n and [Ba(Hoda)2] n (H2oda: Oxydiacetic acid)" (2004) Baggio, R.;Garland, M.T.;Leyva, G. (...)Polla, G. Inorganica Chimica Acta. 357(7):2185-2190

"Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins" (2004) Biekofsky, R.R.;Turjanski, A.G.;Estrin, D.A. (...)Pastore, A. Biochemistry. 43(21):6554-6564

"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

"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

"Crystal structures and luminescent properties of terbium(III) carboxylates" (2003) Barja, B.;Baggio, R.;Garland, M.T. (...)Perec, M. Inorganica Chimica Acta. 346:187-196

"MM3 Potential energy surfaces of the 2-linked glucosyl trisaccharides α-kojitriose and β-sophorotriose" (2003) Stortz, C.A.; Cerezo, A.S. Carbohydrate Research. 338(16):1679-1689

"MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose" (2003) Stortz, C.A.; Cerezo, A.S. Biopolymers. 70(2):227-239

"Solvent effects on nuclear magnetic resonance 2J(C,Hf) and 1J(C,Hf) spin-spin coupling constantsinacetaldehyde" (2003) Zaccari, D.;Barone, V.;Peralta, J.E. (...)Esteban, A. International Journal of Molecular Sciences. 4(3):93-106

"Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds" (2002) Sosa, G.L.; Peruchena, N.M.; Contreras, R.H.; Castro, E.A. Journal of Molecular Structure: THEOCHEM. 577(2-3):219-228

"Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach" (2002) Granados, A.M.; De Rossi, R.H.; Barbiric, D.A.; Castro, E.A. Journal of Molecular Structure: THEOCHEM. 619(1-3):91-100

"Molecular modelling of the interactions of carbamazepine and a nicotinic receptor involved in the autosomal dominant nocturnal frontal lobe epilepsy" (2002) Ortells, M.O.; Barrantes, G.E. British Journal of Pharmacology. 136(6):883-895

"Amperometric detection of peroxides using peroxidase and porphyrin biomimetic modified electrodes" (2002) Baldini, E.;Dall'Orto, V.C.;Danilowicz, C. (...)Calvo, E.J. Electroanalysis. 14(17):1157-1164

"The crystal and molecular structure of sodium pentacyanoammineferrate(II) heptahydrate. Role of intermolecular hydrogen-bond interactions" (2001) Parise, A.R.; Piro, O.E.; Castellano, E.E.; Olabe, J.A. Inorganica Chimica Acta. 319(1-2):199-202

"Structure, solvation, and bonding in pentacyano(L) ferrate (II) ions (L=aliphatic amine): A density functional study" (2001) Gonz ález-Lebrero, M.C.; Turjanski, A.G.; Olabe, J.A.; Estrin, D.A. Journal of Molecular Modeling. 7(7):201-206

"Hydrogen bonding and O2 affinity of hemoglobins [3]" (2001) Scherlis, D.A.; Estrin, D.A. Journal of the American Chemical Society. 123(34):8436-8437

"Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane" (2000) Echeverría, G.A.; Barón, M.; Punte, G. Structural Chemistry. 11(1):35-40

"Relationship between the conformation of the cyclopeptides isolated from the fungus Amanita phalloides (Vaill. Ex Fr.) Secr. and its toxicity" (2000) Battista, M.E.; Vitale, A.A.; Pomilio, A.B. Molecules. 5(3):489-490

"X-ray study on the nickel(II)-oxydiacetic system and its 1,10-phenanthroline and 2,2':6',2'' terpyridine complexes" (2000) Baggio, R.; Garland, M.T.; Perec, M. Inorganica Chimica Acta. 310(1):103-109

"Stereoelectronic contributions to 1H-1H coupling constants" (2000) Sproviero, E.M.; Burton, G. Molecules. 5(3):539-540

"Effects on bioactivity due to C-5 heteroatom substituents on synthetic 28-homobrassinosteroid analogs" (2000) Ramírez, J.A.; Gros, E.G.; Galagovsky, L.R. Tetrahedron. 56(34):6171-6180

"Interactions that define the alkylamine side-chain conformation in phenylalkylamine hallucinogens: An ab initio study" (2000) Taurian, O.E.; Contreras, R.H. Journal of Molecular Structure: THEOCHEM. 504(1-3):119-126

"Natural bond orbitals analysis of C-H ··· O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants" (1999) Peralta, J.E.; Ruiz De Azúa, M.C.; Contreras, R.H. Journal of Molecular Structure: THEOCHEM. 491(1-3):23-31

"Disaccharide conformational maps: How adiabatic is an adiabatic map?" (1999) Stortz, C.A. Carbohydrate Research. 322(1-2):77-86