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Models, Molecular
199
"Fine Tuning of Functional Features of the Cu A Site by Loop-Directed Mutagenesis" (2019) Zitare, U.A.;Szuster, J.;Santalla, M.C. (...)Murgida, D.H. Inorganic Chemistry. 58(3):2149-2157
"Cyclase-associated protein 1 (CAP1) is a prenyl-binding partner of Rap1 GTPase" (2018) Zhang, X.;Cao, S.;Barila, G. (...)Altschuler, D.L. Journal of Biological Chemistry. 293(20)
"Studies of 4-arylthiazolylhydrazones derived from 1-indanones as Trypanosoma cruzi squalene epoxidase inhibitors by molecular simulations" (2018) Noguera, G.J.; Fabian, L.E.; Lombardo, E.; Finkielsztein, L.M. Organic and Biomolecular Chemistry. 16(44):8525-8536
"Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra" (2018) Jorge, S.E.;Bringas, M.;Petruk, A.A. (...)Estrin, D. Archives of Biochemistry and Biophysics. 637:73-78
"Mechanism of Sulfide Binding by Ferric Hemeproteins" (2018) Boubeta, F.M.;Bieza, S.A.;Bringas, M. (...)Bari, S.E. Inorganic Chemistry. 57(13):7591-7600
"Structural and mechanistic comparison of the Cyclopropane Mycolic Acid Synthases (CMAS) protein family of Mycobacterium tuberculosis" (2018) Defelipe, L.A.; Osman, F.; Marti, M.A.; Turjanski, A.G. Biochemical and Biophysical Research Communications. 498(2):288-295
"Short linear motif core and flanking regions modulate retinoblastoma protein binding affinity and specificity" (2018) Palopoli, N.; Foutel, N.S.G.; Gibson, T.J.; Chemes, L.B. Protein Engineering, Design and Selection. 31(3):69-77
"N-glycosylation Triggers a Dual Selection Pressure in Eukaryotic Secretory Proteins" (2017) Medus, M.L.;Gomez, G.E.;Zacchi, L.F. (...)Caramelo, J.J. Scientific Reports. 7(1)
"Inferring repeat-protein energetics from evolutionary information" (2017) Espada, R.;Parra, R.G.;Mora, T. (...)Ferreiro, D.U. PLoS Computational Biology. 13(6)
"Synthesis of β-galactosylamides as ligands of the peanut lectin. Insights into the recognition process" (2017) Cano, M.E.;Varela, O.;García-Moreno, M.I. (...)Uhrig, M.L. Carbohydrate Research. 443-444:58-67
"Preliminary spectrum of genetic variants in familial hypercholesterolemia in Argentina" (2017) Bañares, V.G.;Corral, P.;Medeiros, A.M. (...)Schreier, L.E. Journal of Clinical Lipidology. 11(2):524-531
"Application of Z-sinapinic matrix in peptide MALDI-MS analysis" (2017) Salum, M.L.;Giudicessi, S.L.;Schmidt De León, T. (...)Erra-Balsells, R. Journal of Mass Spectrometry. 52(3):182-186
"Hidden Structural Codes in Protein Intrinsic Disorder" (2017) Borkosky, S.S.;Camporeale, G.;Chemes, L.B. (...)De Prat Gay, G. Biochemistry. 56(41):5560-5569
"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
"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
"Evolutionary and Functional Relationships in the Truncated Hemoglobin Family" (2016) Bustamante, J.P.;Radusky, L.;Boechi, L. (...)Martí, M.A. PLoS Computational Biology. 12(1)
"Expression and refolding of the protective antigen of Bacillus anthracis: A model for high-throughput screening of antigenic recombinant protein refolding " (2016) Pavan, M.E.; Pavan, E.E.; Cairó, F.M.; Pettinari, M.J. Revista Argentina de Microbiologia. 48(1):5-14
"Mechanism of the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34" (2016) Demicheli, V.;Moreno, D.M.;Jara, G.E. (...)Radi, R. Biochemistry. 55(24):3403-3417
"Two rhodamine 6G derivative compounds: A structural and fluorescence single-crystal study" (2016) Di Paolo, M.; Bossi, M.L.; Baggio, R.; Suarez, S.A. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 72:684-692
"PEST Control of Molecular Stripping of NFκB from DNA Transcription Sites" (2016) Potoyan, D.A.;Zheng, W.;Ferreiro, D.U. (...)Komives, E.A. Journal of Physical Chemistry B. 120(33):8532-8538
"Coarse-grained simulations of heme proteins: Validation and study of large conformational transitions" (2016) Ramírez, C.L.;Petruk, A.;Bringas, M. (...)Capece, L. Journal of Chemical Theory and Computation. 12(7):3390-3397
"Selective pressure against horizontally acquired prokaryotic genes as a driving force of plastid evolution" (2016) Llorente, B.;De Souza, F.S.J.;Soto, G. (...)Rodríguez-Concepción, M. Scientific Reports. 6
"Regulation of signaling directionality revealed by 3D snapshots of a kinase: Regulator complex in action" (2016) Trajtenberg, F.;Imelio, J.A.;Machado, M.R. (...)Buschiazzo, A. eLife. 5(DECEMBER2016)
"Synthesis of Enantiomeric Polyhydroxyalkylpyrrolidines from 1,3-Dipolar Cycloadducts. Evaluation as Inhibitors of a β-Galactofuranosidase" (2016) Oliveira Udry, G.A.; Repetto, E.; Vega, D.R.; Varela, O. Journal of Organic Chemistry. 81(10):4179-4189
"Structure-based activity prediction of CYP21A2 stability variants: A survey of available gene variations" (2016) Bruque, C.D.;Delea, M.;Fernández, C.S. (...)Dain, L. Scientific Reports. 6
"The PKA regulatory subunit from yeast forms a homotetramer: Low-resolution structure of the N-terminal oligomerization domain" (2016) González Bardeci, N.;Caramelo, J.J.;Blumenthal, D.K. (...)Moreno, S. Journal of Structural Biology. 193(2):141-154
"Capturing coevolutionary signals inrepeat proteins" (2015) Espada, R.;Parra, R.G.;Mora, T. (...)Ferreiro, D.U. BMC Bioinformatics. 16(1)
"DNA damage induced by bare and loaded microporous coordination polymers from their ground and electronic excited states" (2015) Yañuk, J.G.;Alomar, M.L.;Gonzalez, M.M. (...)Cabrerizo, F.M. Physical Chemistry Chemical Physics. 17(19):12462-12465
"Convergent evolution and mimicry of protein linear motifs in host-pathogen interactions" (2015) Chemes, L.B.; de Prat-Gay, G.; Sánchez, I.E. Current Opinion in Structural Biology. 32:91-101
"Protein Topology Determines Cysteine Oxidation Fate: The Case of Sulfenyl Amide Formation among Protein Families" (2015) Defelipe, L.A.;Lanzarotti, E.;Gauto, D. (...)Turjanski, A.G. PLoS Computational Biology. 11(3)
"Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines" (2015) Hršak, D.;Holmegaard, L.;Poulsen, A.S. (...)Ogilby, P.R. Physical Chemistry Chemical Physics. 17(18):12090-12099
"Structure and magnetism of a binuclear Cu II pyrophosphate: Transition to a 3D magnetic behaviour studied by single crystal EPR" (2015) Sartoris, R.P.;Nascimento, O.R.;Santana, R.C. (...)Calvo, R. Dalton Transactions. 44(10):4732-4743
"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)
"Repeat proteins challenge the concept of structural domains" (2015) Espada, R.;Parra, R.G.;Sippl, M.J. (...)Ferreiro, D.U. Biochemical Society Transactions. 43:844-849
"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
"Synthesis, characterization, X-ray crystal structure, DFT calculation, DNA binding, and antimicrobial assays of two new mixed-ligand copper(II) complexes" (2015) Ebrahimipour, S.Y.;Sheikhshoaie, I.;Mohamadi, M. (...)Mostafavi, A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142:410-422
"Solution and crystal structure of BA42, a protein from the Antarctic bacterium Bizionia argentinensis comprised of a stand-alone TPM domain" (2014) Aran, M.;Smal, C.;Pellizza, L. (...)Cicero, D.O. Proteins: Structure, Function and Bioinformatics. 82(11):3062-3078
"Buffer regulation of calcium puff sequences" (2014) Fraiman, D.; Dawson, S.P. Physical Biology. 11(1)
"Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines" (2014) Cardama, G.A.;Comin, M.J.;Hornos, L. (...)Menna, P.L. Anti-Cancer Agents in Medicinal Chemistry. 14(6):840-851
"Molecular basis of thermal stability in truncated (2/2) hemoglobins" (2014) Bustamante, J.P.;Bonamore, A.;Nadra, A.D. (...)Boechi, L. Biochimica et Biophysica Acta - General Subjects. 1840(7):2281-2288
"Coupling of tyrosine deprotonation and axial ligand exchange in nitrocytochrome c" (2014) Capdevila, D.A.;Álvarez-Paggi, D.;Castro, M.A. (...)Murgida, D.H. Chemical Communications. 50(20):2592-2594
"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
"Determining the molecular basis for the pH-dependent interaction between 2′-deoxynucleotides and 9H-pyrido[3,4-b]indole in its ground and electronic excited states" (2014) Gonzalez, M.M.;Denofrio, M.P.;García Einschlag, F.S. (...)Cabrerizo, F.M. Physical Chemistry Chemical Physics. 16(31):16547-16562
"Preparation, anticholinesterase activity and molecular docking of new lupane derivatives" (2014) Castro, M.J.;Richmond, V.;Romero, C. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(13):3341-3350
"Positive modulation of the α9α10 nicotinic cholinergic receptor by ascorbic acid" (2013) Boffi, J.C.;Wedemeyer, C.;Lipovsek, M. (...)Elgoyhen, A.B. British Journal of Pharmacology. 168(4):954-965
"Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis" (2013) Lobayan, R.M.; Schmit, M.C.P.; Jubert, A.H.; Vitale, A. Journal of Molecular Modeling. 19(3):1109-1123
"Z-sinapinic acid: The change of the stereochemistry of cinnamic acids as rational synthesis of a new matrix for carbohydrate MALDI-MS analysis" (2013) Salum, M.L.; Itovich, L.M.; Erra-Balsells, R. Journal of Mass Spectrometry. 48(11):1160-1169
"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
"In Silico Structural and Functional Characterization of the RSUME Splice Variants" (2013) Gerez, J.;Fuertes, M.;Tedesco, L. (...)Arzt, E. PLoS ONE. 8(2)
"Electric linear dichroism transients of bent DNA fragments" (2013) Umazano, J.P.; Bertolotto, J.A. Journal of Chemical Physics. 138(9)
"27-Nor-Δ4-dafachronic acid is a synthetic ligand of Caenorhabditis elegans DAF-12 receptor" (2013) Samaja, G.A.;Castro, O.;Alvarez, L.D. (...)Burton, G. Bioorganic and Medicinal Chemistry Letters. 23(10):2893-2896
"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
"Detecting repetitions and periodicities in proteins by tiling the structural space" (2013) Parra, R.G.;Espada, R.;Sánchez, I.E. (...)Ferreiro, D.U. Journal of Physical Chemistry B. 117(42):12887-12897
"Coordination of peroxide to the CuM center of peptidylglycine α-hydroxylating monooxygenase (PHM): Structural and computational study" (2013) Rudzka, K.;Moreno, D.M.;Eipper, B. (...)Amzel, L.M. Journal of Biological Inorganic Chemistry. 18(2):223-232
"Folding of a cyclin box: Linking multitarget binding to marginal stability, oligomerization, and aggregation of the retinoblastoma tumor suppressor ab pocket domain" (2013) Chemes, L.B.; Noval, M.G.; Sánchez, I.E.; De Prat-Gay, G. Journal of Biological Chemistry. 288(26):18923-18938
"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)
"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
"Mechanisms of DNA damage by photoexcited 9-methyl-β-carbolines" (2013) Vignoni, M.;Rasse-Suriani, F.A.O.;Butzbach, K. (...)Cabrerizo, F.M. Organic and Biomolecular Chemistry. 11(32):5300-5309
"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)
"Protein Stability and Dynamics Modulation: The Case of Human Frataxin" (2012) Roman, E.A.;Faraj, S.E.;Gallo, M. (...)Santos, J. PLoS ONE. 7(9)
"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
"An arsenic fluorescent compound as a novel probe to study arsenic-binding proteins" (2012) Femia, A.L.;Temprana, C.F.;Santos, J. (...)Del Alonso, S.V. Protein Journal. 31(8):656-666
"Supramolecular non-amyloid intermediates in the early stages of α-synuclein aggregation" (2012) Fauerbach, J.A.;Yushchenko, D.A.;Shahmoradian, S.H. (...)Jares-Erijman, E.A. Biophysical Journal. 102(5):1127-1136
"The crystal structure of the MAP kinase LmaMPK10 from leishmania major reveals parasite-specific features and regulatory mechanisms" (2012) Horjales, S.;Schmidt-Arras, D.;Limardo, R.R. (...)Buschiazzo, A. Structure. 20(10):1649-1660
"Photoisomerization of alfa calcidol by a sensitized quantum chain reaction" (2012) Estruch, G.A.; Aramendía, P.F. Photochemistry and Photobiology. 88(4):769-773
"A two-stage model for lipid modulation of the activity of integral membrane proteins" (2012) Dodes Traian, M.M.; Cattoni, D.I.; Levi, V.; González Flecha, F.L. PLoS ONE. 7(6)
"Effect of trehalose on the interaction of Alzheimer's Aβ-peptide and anionic lipid monolayers" (2011) Izmitli, A.;Schebor, C.;McGovern, M.P. (...)De Pablo, J.J. Biochimica et Biophysica Acta - Biomembranes. 1808(1):26-33
"Regioselectivity of the glycosylation of N-dimethylmaleoyl-protected hexosamine acceptors. An experimental and DFT approach" (2011) Colombo, M.I.; Rúveda, E.A.; Stortz, C.A. Organic and Biomolecular Chemistry. 9(8):3020-3025
"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)
"Tetrachlorocarbonyliridates: Water-soluble carbon monoxide releasing molecules rate-modulated by the sixth ligand" (2011) Bikiel, D.E.;Solveyra, E.G.;Di Salvo, F. (...)Doctorovich, F. Inorganic Chemistry. 50(6):2334-2345
"On the role of frustration in the energy landscapes of allosteric proteins" (2011) Ferreiro, D.U.; Hegler, J.A.; Komives, E.A.; Wolynes, P.G. Proceedings of the National Academy of Sciences of the United States of America. 108(9):3499-3503
"Protein dynamics and ligand migration interplay as studied by computer simulation" (2011) Arroyo-Mañez, P.;Bikiel, D.E.;Boechi, L. (...)Petruk, A.A. Biochimica et Biophysica Acta - Proteins and Proteomics. 1814(8):1054-1064
"Juvenile hormone synthesis: "esterify then epoxidize" or " epoxidize then esterify" ? Insights from the structural characterization of juvenile hormone acid methyltransferase" (2011) Defelipe, L.A.;Dolghih, E.;Roitberg, A.E. (...)Turjanski, A.G. Insect Biochemistry and Molecular Biology. 41(4):228-235
"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
"Structure-based analysis of five novel disease-causing mutations in 21-hydroxylase-deficient patients" (2011) Minutolo, C.;Nadra, A.D.;Fernández, C. (...)Dain, L. PLoS ONE. 6(1)
"Microwave assisted preparation of C(1)-C(11) oxygen-bridged pregnanes" (2011) Alvarez, L.D.; Sonego, J.M.; Veleiro, A.S.; Burton, G. Steroids. 76(13):1458-1464
"Folding kinetics of the cooperatively folded subdomain of the IκBα ankyrin repeat domain" (2011) Devries, I.; Ferreiro, D.U.; Sánchez, I.E.; Komives, E.A. Journal of Molecular Biology. 408(1):163-176
"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
"An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network" (2011) Guardia, C.M.A.;Gauto, D.F.;Di Lella, S. (...)Estrin, D.A. Journal of Chemical Information and Modeling. 51(8):1918-1930
"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
"Kinetic recognition of the retinoblastoma tumor suppressor by a specific protein target" (2011) Chemes, L.B.; Sánchez, I.E.; De Prat-Gay, G. Journal of Molecular Biology. 412(2):267-284
"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
"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
"Mutational analysis of kinetic partitioning in protein folding and protein-DNA binding" (2011) Sánchez, I.E.; Ferreiro, D.U.; De Prat Gay, G. Protein Engineering, Design and Selection. 24(1-2):179-184
"Functional characterization of methionine sulfoxide reductase A from Trypanosoma spp." (2011) Arias, D.G.;Cabeza, M.S.;Erben, E.D. (...)Guerrero, S.A. Free Radical Biology and Medicine. 50(1):37-46
"Magnetism and structure in chains of copper dinuclear paddlewheel units" (2010) Perec, M.;Bagglo, R.;Sartoris, R.P. (...)Calvo, R. Inorganic Chemistry. 49(2):695-703
"Insights on glucocorticoid receptor activity modulation through the binding of rigid steroids" (2010) Presman, D.M.;Alvarez, L.D.;Levi, V. (...)Pecci, A. PLoS ONE. 5(10)
"Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs" (2010) Contreras, R.H.;Gotelli, G.;Ducati, L.C. (...)Tormena, C.F. Journal of Physical Chemistry A. 114(2):1044-1051
"Synthesis and GABAA receptor activity of A-homo analogues of neuroactive steroids" (2010) Dansey, M.V.;Di Chenna, P.H.;Veleiro, A.S. (...)Burton, G. European Journal of Medicinal Chemistry. 45(7):3063-3069
"Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase" (2010) Capece, L.;Arrar, M.;Roitberg, A.E. (...)Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 78(14):2961-2972
"Structure of Yeast Regulatory Subunit: A Glimpse into the Evolution of PKA Signaling" (2010) Rinaldi, J.;Wu, J.;Yang, J. (...)Taylor, S.S. Structure. 18(11):1471-1482
"Pyrophosphate-bridged CuII chain magnet: {[Na 3Cu(P2O7)(NO3)]•3H 2O}n" (2010) Sartoris, R.P.;Santana, R.C.;Baggio, R.F. (...)Calvo, R. Inorganic Chemistry. 49(12):5650-5657
"Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure-activity relationship of the flavonoid-enzyme interaction" (2010) Saragusti, A.C.;Ortega, M.G.;Cabrera, J.L. (...)Chiabrando, G.A. European Journal of Pharmacology. 644(1-3):138-145
"Thermodynamics of cooperative DNA recognition at a replication origin and transcription regulatory site" (2010) Dellarole, M.; Sánchez, I.E.; De Prat Gay, G. Biochemistry. 49(48):10277-10286
"Fluorescent ratiometric MFC probe sensitive to early stages of α-Synuclein aggregation" (2010) Yushchenko, D.A.;Fauerbach, J.A.;Thirunavukkuarasu, S. (...)Jovin, T.M. Journal of the American Chemical Society. 132(23):7860-7861
"A surface effect allows HNO/NO discrimination by a cobalt porphyrin bound to gold" (2010) Suárez, S.A.;Fonticelli, M.H.;Rubert, A.A. (...)Doctorovich, F. Inorganic Chemistry. 49(15):6955-6966
"Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test" (2009) Day, G.M.;Cooper, T.G.;Cruz-Cabeza, A.J. (...)Schweizer, B. Acta Crystallographica Section B: Structural Science. 65(2):107-125
"High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases." (2009) Capece, L.;Marti, M.A.;Bidon-Chanal, A. (...)Estrin, D.A. Proteins. 75(4):885-894
"Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study" (2009) Petruk, A.A.; Marti, M.A.; Rosa María, S.A. Journal of Physical Chemistry B. 113(40):13357-13364
"Quaternary benzyltriethylammonium ion binding to the Na,K-ATPase: A tool to investigate extracellular K+ binding reactions" (2009) Peluffo, R.D.;González-Lebrero, R.M.;Kaufman, S.B. (...)Berlin, J.R. Biochemistry. 48(34):8105-8119
"Functional characterization and protein-protein interactions of trypanosome splicing factors U2AF35, U2AF65 and SF1" (2009) Vazquez, M.P.;Mualem, D.;Bercovich, N. (...)Levin, M.J. Molecular and Biochemical Parasitology. 164(2):137-146
"Comparison of different force fields for the study of disaccharides" (2009) Stortz, C.A.; Johnson, G.P.; French, A.D.; Csonka, G.I. Carbohydrate Research. 344(16):2217-2228
"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
"Role of pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis" (2009) Lama, A.;Pawaria, S.;Bidon-Chanal, A. (...)Dikshit, K.L. Journal of Biological Chemistry. 284(21):14457-14468
"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
"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
"New lead compounds in the search for pure antiglucocorticoids and the dissociation of antiglucocorticoid effects" (2009) Pecci, A.;Alvarez, L.D.;Veleiro, A.S. (...)Burton, G. Journal of Steroid Biochemistry and Molecular Biology. 113(3-5):155-162
"Synthesis and GABAA receptor activity of 2,19-sulfamoyl analogues of allopregnanolone" (2009) Durán, F.J.;Edelsztein, V.C.;Ghini, A.A. (...)Burton, G. Bioorganic and Medicinal Chemistry. 17(18):6526-6533
"Redox and acid-base coupling in ultrathin polyelectrolyte films" (2008) Tagliazucchi, M.; Calvo, E.J.; Szleifer, I. Langmuir. 24(6):2869-2877
"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
"Confinement of polar solvents within β-cyclodextrins" (2008) Rodriguez, J.; Rico, D.H.; Domenianni, L.; Laria, D. Journal of Physical Chemistry B. 112(25):7522-7529
"A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion" (2008) Perissinotti, L.L.;Marti, M.A.;Doctorovich, F. (...)Estrin, D.A. Biochemistry. 47(37):9793-9802
"Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N" (2008) Martí, M.A.;Bidon-Chanal, A.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 130(5):1688-1693
"Exploring the molecular basis of action of the passive antiglucocorticoid 21-hydroxy-6,19-epoxyprogesterone" (2008) Álvarez, L.D.;Martí, M.A.;Veleiro, A.S. (...)Burton, G. Journal of Medicinal Chemistry. 51(5):1352-1360
"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
"Bond or cage effect: How nitrophorins transport and release nitric oxide" (2008) Martí, M.A.; González Lebrero, M.C.; Roitberg, A.E.; Estrin, D.A. Journal of the American Chemical Society. 130(5):1611-1618
"Synthesis and GABAA receptor activity of oxygen-bridged neurosteroid analogs" (2008) Alvarez, L.D.;Veleiro, A.S.;Baggio, R.F. (...)Burton, G. Bioorganic and Medicinal Chemistry. 16(7):3831-3838
"Chromophore heterogeneity and photoconversion in phytochrome crystals and solution studied by resonance Raman spectroscopy" (2008) Von Stetten, D.;Günther, M.;Scheerer, P. (...)Hildebrandt, P. Angewandte Chemie - International Edition. 47(25):4753-4755
"Exploring the molecular basis of heme coordination in human neuroglobin" (2008) Nadra, A.D.;Martí, M.A.;Pesce, A. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 71(2):695-705
"Calcium channels, neuromuscular synaptic transmission and neurological diseases" (2008) Urbano, F.J.; Pagani, M.R.; Uchitel, O.D. Journal of Neuroimmunology. 201-202(C):136-144
"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
"Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation" (2008) Marti, M.A.;Capece, L.;Bidon-Chanal, A. (...)Estrin, D.A. Methods in Enzymology. 437:477-498
"Synthesis of non-glycosidic 4,6′-thioether-linked disaccharides as hydrolytically stable glycomimetics" (2007) Uhrig, M.L.; Szilágyi, L.; Kövér, K.E.; Varela, O. Carbohydrate Research. 342(12-13):1841-1849
"Stereochemical study of iminodihydrofurans based on experimental measurements and SOPPA calculations of13C-13C spin-spin coupling constants" (2007) Krivdin, L.B.;Khutsishvili, S.S.;Shemyakina, O.A. (...)Contreras, R.H. Magnetic Resonance in Chemistry. 45(9):758-765
"A spectroscopic study of the temperature induced modifications on ferredoxin folding and iron-sulfur moieties" (2007) Todorovic, S.;Leal, S.S.;Salgueiro, C.A. (...)Gomes, C.M. Biochemistry. 46(37):10733-10738
"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
"The met axial ligand determines the redox potential in CuA sites" (2007) Ledesma, G.N.;Murgida, D.H.;Hoang, K.L. (...)Vila, A.J. Journal of the American Chemical Society. 129(39):11884-11885
"Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis" (2007) Bidon-Chanal, A.; Martí, M.A.; Estrin, D.A.; Luque, F.J. Journal of the American Chemical Society. 129(21):6782-6788
"Functions of cell surface galectin-glycoprotein lattices" (2007) Rabinovich, G.A.; Toscano, M.A.; Jackson, S.S.; Vasta, G.R. Current Opinion in Structural Biology. 17(5):513-520
"Performing organic chemistry with inorganic compounds: Electrophilic reactivity of selected nitrosyl complexes" (2007) Doctorovich, F.; Di Salvo, F. Accounts of Chemical Research. 40(10):985-993
"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
"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
"The liquid water-benzene system" (2006) Baron, M.; Kowalewski, V.J. Journal of Physical Chemistry A. 110(22):7122-7129
"Dioxygen affinity in heme proteins investigated by computer simulation" (2006) Marti, M.A.;Crespo, A.;Capece, L. (...)Estrin, D.A. Journal of Inorganic Biochemistry. 100(4):761-770
"The catalytic mechanism of peptidylglycine α-hydroxylating monooxygenase investigated by computer simulation" (2006) Crespo, A.;Martí, M.A.;Roitberg, A.E. (...)Estrin, D.A. Journal of the American Chemical Society. 128(39):12817-12828
"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
"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
"Epsin N-terminal homology domains perform an essential function regulating Cdc42 through binding Cdc42 GTPase-activating proteins" (2006) Aguilar, R.C.;Longhi, S.A.;Shaw, J.D. (...)Wendland, B. Proceedings of the National Academy of Sciences of the United States of America. 103(11):4116-4121
"Synthesis of α-d-Galf-(1→2)-d-galactitol and α-d-Galf-(1→2)[β-d-Galf-(1→3)]-d-galactitol, oligosaccharide derivatives from Bacteroides cellulosolvens glycoproteins" (2006) Gandolfi-Donadío, L.; Gola, G.; de Lederkremer, R.M.; Gallo-Rodriguez, C. Carbohydrate Research. 341(15):2487-2497
"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
"Development of the charge-transfer-to-solvent process with increasing solvent fluid density: The effect of ion pairing" (2006) Sciaini, G.; Marceca, E.; Fernández-Prini, R. Physical Chemistry Chemical Physics. 8(42):4839-4848
"mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans" (2006) Stortz, C.A. Carbohydrate Research. 341(15):2531-2542
"Ligand-induced thermostability in proteins: Thermodynamic analysis of ANS-albumin interaction" (2005) Celej, M.S.;Dassie, S.A.;Freire, E. (...)Fidelio, G.D. Biochimica et Biophysica Acta - Proteins and Proteomics. 1750(2):122-133
"Proximal effects in the modulation of nitric oxide synthase reactivity: A QM-MM study" (2005) Fernández, M.L.; Martí, M.A.; Crespo, A.; Estrin, D.A. Journal of Biological Inorganic Chemistry. 10(6):595-604
"Long-range RNA-RNA interactions circularize the dengue virus genome" (2005) Alvarez, D.E.;Lodeiro, M.F.;Ludueña, S.J. (...)Gamarnik, A.V. Journal of Virology. 79(11):6631-6643
"Theoretical study of the truncated hemoglobin HbN: Exploring the molecular basis of the NO detoxification mechanism" (2005) Crespo, A.;Martí, M.A.;Kalko, S.G. (...)Estrin, D.A. Journal of the American Chemical Society. 127(12):4433-4444
"Nitric oxide interaction with cytochrome c′ and its relevance to guanylate cyclase. Why does the iron histidine bond break?" (2005) Martí, M.A.;Capece, L.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 127(21):7721-7728
"Gadolinium and neodymium citrates: Evidence for weak ferromagnetic exchange between gadolinium(III) cations" (2005) Baggio, R.;Calvo, R.;Garland, M.T. (...)Rizzi, A. Inorganic Chemistry. 44(24):8979-8987
"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
"Crystal and solution structures of 7-amino-actinomycin D complexes with d(TTAGBrUT), d(TTAGTT) and d(TTTAGTTT)" (2005) Alexopoulos, E.;Jares-Erijman, E.A.;Jovin, T.M. (...)Usón, I. Acta Crystallographica Section D: Biological Crystallography. 61(4):407-415
"The structure of the 80S ribosome from Trypanosoma cruzi reveals unique rRNA components" (2005) Gao, H.; Ayub, M.J.; Levin, M.J.; Frank, J. Proceedings of the National Academy of Sciences of the United States of America. 102(29):10206-10211
"Free energy contributions to direct readout of a DNA sequence" (2005) Ferreiro, D.U.; Dellarole, M.; Nadra, A.D.; De Prat-Gay, G. Journal of Biological Chemistry. 280(37):32480-32484
"The folding mechanism of a dimeric β-barrel domain" (2005) De Prat-Gay, G.;Nadra, A.D.;Corrales-Izquierdo, F.J. (...)Mok, Y.-K. Journal of Molecular Biology. 351(3):672-682
"Comparative performance of MM3(92) and two Tinker™ MM3 versions for the modeling of carbohydrates" (2005) Stortz, C.A. Journal of Computational Chemistry. 26(5):471-483
"Transnitrosation of nitrosothiols: Characterization of an elusive intermediate" (2005) Perissinotti, L.L.; Turjanski, A.G.; Estrin, D.A.; Doctorovich, F. Journal of the American Chemical Society. 127(2):486-487
"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
"Prevalence of GJB2 mutations and the del(GJB6-D13S1830) in Argentinean non-syndromic deaf patients" (2005) Dalamón, V.;Béhèran, A.;Diamante, F. (...)Elgoyhen, A.B. Hearing Research. 207(1-2):43-49
"The [Ru(Hedta)NO] 0,1- system: Structure, chemical reactivity and biological assays" (2004) Zanichelli, P.G.;Miotto, A.M.;Estrela, H.F.G. (...)Franco, D.W. Journal of Inorganic Biochemistry. 98(11):1921-1932
"NMR and molecular dynamics studies of the interaction of melatonin with calmodulin" (2004) Turjanski, A.G.;Estrin, D.A.;Rosenstein, R.E. (...)Martorana, V. Protein Science. 13(11):2925-2938
"Engineering of a polymeric bacterial protein as a scaffold for the multiple display of peptides" (2004) Laplagne, D.A.;Zylberman, V.;Ainciart, N. (...)Goldbaum, F.A. Proteins: Structure, Function and Genetics. 57(4):820-828
"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
"Evidence for glucocorticoid receptor transport on microtubules by dynein" (2004) Harrell, J.M.;Murphy, P.J.M.;Morishima, Y. (...)Pratt, W.B. Journal of Biological Chemistry. 279(52):54647-54654
"Anasterocerebroside A, a new glucosylceramide from the Patagonian starfish Anasterias minuta" (2003) Chludil, H.D.; Seldes, A.M.; Maier, M.S. Zeitschrift fur Naturforschung - Section C Journal of Biosciences. 58(5-6):433-440
"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
"A new look into the reaction between ergosterol and singlet oxygen in vitro" (2002) Ponce, M.A.;Ramirez, J.A.;Galagovsky, L.R. (...)Erra-Balsells, R. Photochemical and Photobiological Sciences. 1(10):749-756
"Heterocyclization of 3-deoxy-D-erythro-hexos-2-ulose-1,2-bis(thiosemicarbazone). Crystal structure of the major diastereomer" (2002) Martins Alho, M.A.;Baggio, R.;Garland, M.T. (...)Varela, O. Carbohydrate Research. 337(15):1397-1403
"Three-dimensional solution structure and stability of thioredoxin m from spinach" (2001) Neira, J.L.;González, C.;Toiron, C. (...)Rico, M. Biochemistry. 40(50):15246-15256
"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
"Rapeseed chloroplast thioredoxin-m modulation of the affinity for target proteins" (2001) Duek, P.D.; Wolosiuk, R.A. Biochimica et Biophysica Acta - Protein Structure and Molecular Enzymology. 1546(2):299-311
"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
"Evidence of an essential lysine in pig liver 5-aminolevulinic acid dehydratase" (1995) Sopena De Kracoff, Y.E.; de Sancovich, A.M.F.; Sancovich, H.A. International Journal of Biochemistry and Cell Biology. 27(12):1331-1339