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conformation

"Conformation-independent quantitative structure-property relationships study on water solubility of pesticides" (2019) Fioressi, S.E.;Bacelo, D.E.;Rojas, C. (...)Duchowicz, P.R. Ecotoxicology and Environmental Safety. 171:47-53

"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

"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

"A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques" (2018) Wood, I.;Albano, J.M.R.;Filho, P.L.O. (...)Pickholz, M. European Biophysics Journal. 47(5):561-571

"Abrogation of glucosidase I–mediated glycoprotein deglucosylation results in a sick phenotype in fission yeasts: Model for the human MOGS-CDG disorder" (2018) Gallo, G.L.;Valko, A.;Aramburu, S.I. (...)D’Alessio, C. Journal of Biological Chemistry. 293(52):19957-19973

"V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model" (2018) Caruso, B.; Martini, M.F.; Pickholz, M.; Perillo, M.A. Langmuir. 34(26):7887-7898

"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)

"Tyrosine oxidation and nitration in transmembrane peptides is connected to lipid peroxidation" (2017) Bartesaghi, S.;Herrera, D.;Martinez, D.M. (...)Radi, R. Archives of Biochemistry and Biophysics. 622:9-25

"The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants" (2017) Ortiz, E.V.;Bennardi, D.O.;Bacelo, D.E. (...)Duchowicz, P.R. Environmental Science and Pollution Research. 24(35):27366-27375

"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

"Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations" (2017) Balatti, G.E.;Ambroggio, E.E.;Fidelio, G.D. (...)Pickholz, M. Molecules. 22(10)

"Novel sulfated xylogalactoarabinans from green seaweed Cladophora falklandica: Chemical structure and action on the fibrin network" (2016) Arata, P.X.; Quintana, I.; Raffo, M.P.; Ciancia, M. Carbohydrate Polymers. 154:139-150

"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

"Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata" (2016) Boubeta, F.M.; Bari, S.E.; Estrin, D.A.; Boechi, L. Journal of Physical Chemistry B. 120(36):9642-9653

"Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain" (2016) Rinaldi, J.;Arrar, M.;Sycz, G. (...)Goldbaum, F.A. Journal of Molecular Biology. 428(6):1165-1179

"DFT/PCM theoretical study of the conversion of methyl 4-O-methyl-α-d-galactopyranoside 6-sulfate and its 2-sulfated derivative into their 3,6-anhydro counterparts" (2016) Cosenza, V.A.; Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 426:15-25

"Regioselective 5-O-Opening of Conformationally Locked 3,5-O-Di-tert-butylsilylene- d -galactofuranosides. Synthesis of (1→5)-β- d -Galactofuranosyl Derivatives" (2016) Tilve, M.J.; Cori, C.R.; Gallo-Rodriguez, C. Journal of Organic Chemistry. 81(20):9585-9594

"Structure-activity relationship of hybrids of Cinchona alkaloids and bile acids with in vitro antiplasmodial and antitrypanosomal activities" (2015) Leverrier, A.;Bero, J.;Cabrera, J. (...)Palermo, J.A. European Journal of Medicinal Chemistry. 100(1):10-17

"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

"Synthesis of the O-linked hexasaccharide containing β-d-Galp-(1→2)-d-Galf in Trypanosoma cruzi mucins. Differences on sialylation by trans-sialidase of the two constituent hexasaccharides" (2015) Agustí, R.;Giorgi, M.E.;Mendoza, V.M. (...)Gallo-Rodriguez, C. Bioorganic and Medicinal Chemistry. 23(6):1213-1222

"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

"Synthetic DAF-12 modulators with potential use in controlling the nematode life cycle" (2015) Dansey, M.V.;Alvarez, L.D.;Samaja, G. (...)Burton, G. Biochemical Journal. 465:175-184

"External guide sequence technology: A path to development of novel antimicrobial therapeutics" (2015) Davies-Sala, C.;Soler-Bistué, A.;Bonomo, R.A. (...)Tolmasky, M.E. Annals of the New York Academy of Sciences. 1354(1):98-110

"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

"Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins" (2015) Semino, R.; Rodríguez, J. Journal of Physical Chemistry B. 119(14):4865-4872

"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

"QSPR studies on refractive indices of structurally heterogeneous polymers" (2015) Duchowicz, P.R.;Fioressi, S.E.;Bacelo, D.E. (...)Toropov, A.A. Chemometrics and Intelligent Laboratory Systems. 140:86-91

"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

"Synthesis and cholinesterase inhibition of cativic acid derivatives" (2014) Alza, N.P.;Richmond, V.;Baier, C.J. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(15):3838-3849

"QSAR on antiproliferative naphthoquinones based on a conformation- independent approach" (2014) Duchowicz, P.R.;Bennardi, D.O.;Bacelo, D.E. (...)Misico, R.I. European Journal of Medicinal Chemistry. 77:176-184

"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

"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

"Quantum dots as templates for self-assembly of photoswitchable polymers: Small, dual-color nanoparticles capable of facile photomodulation" (2013) Díaz, S.A.;Giordano, L.;Azcárate, J.C. (...)Jares-Erijman, E.A. Journal of the American Chemical Society. 135(8):3208-3217

"Excess protons in water-acetone mixtures. II. A conductivity study" (2013) Semino, R.; Longinotti, M.P. Journal of Chemical Physics. 139(16)

"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

"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

"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

"Self-assembly of thiolated cyanine aggregates on Au(111) and Au nanoparticle surfaces" (2012) Menéndez, G.O.;Cortés, E.;Grumelli, D. (...)Salvarezza, R.C. Nanoscale. 4(2):531-540

"Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of trypanosoma cruzi farnesyl diphosphate synthase" (2012) Aripirala, S.;Szajnman, S.H.;Jakoncic, J. (...)Amzel, L.M. Journal of Medicinal Chemistry. 55(14):6445-6454

"Characterization of lipid A profiles from Shigella flexneri variant X lipopolysaccharide" (2012) Casabuono, A.C.;Van Der Ploeg, C.A.;Rogé, A.D. (...)Couto, A.S. Rapid Communications in Mass Spectrometry. 26(17):2011-2020

"Botrytis cinerea manipulates the antagonistic effects between immune pathways to promote disease development in Tomato" (2011) El-Oirdi, M.;El-Rahman, T.A.;Rigano, L. (...)Bouarab, K. Plant Cell. 23(6):2405-2421

"Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination" (2011) Alkorta, I.;Elguero, J.;Provasi, P.F. (...)Ferraro, M.B. Journal of Chemical Physics. 135(10)

"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)

"19F chemical shifts, coupling constants and conformational preferences in monosubstituted perfluoroparacyclophanes" (2011) Ghiviriga, I.;Zhang, L.;Martinez, H. (...)Dolbier Jr., W.R. Magnetic Resonance in Chemistry. 49(3):93-105

"Glycosylation studies on conformationally restricted 3,5-O-(di-tert- butylsilylene)-d-galactofuranosyl trichloroacetimidate donors for 1,2-cis α-d-galactofuranosylation" (2011) Tilve, M.J.; Gallo-Rodriguez, C. Carbohydrate Research. 346(18):2838-2848

"Synthesis and conformational analysis of 1,2-cis fused bicyclic α-d-galactofuranosyl thiocarbamate from per-O-tert-butyldimethylsilyl- β-d-galactofuranosyl isothiocyanate" (2011) Baldoni, L.; Stortz, C.A.; Marino, C. Carbohydrate Research. 346(2):191-196

"Structure of the glucocorticoid receptor, a flexible protein that can adapt to different ligands" (2010) Veleiro, A.S.; Alvarez, L.D.; Eduardo, S.L.; Burton, G. ChemMedChem. 5(5):649-659

"Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies" (2010) Ferrari, V.; Llois, A.M.; Vildosola, V. Journal of Physics Condensed Matter. 22(27)

"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

"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

"Self-organization of grafted polyelectrolyte layers via the coupling of chemical equilibrium and physical interactions" (2010) Tagliazucchi, M.; De La Cruz, M.O.; Szleifer, I. Proceedings of the National Academy of Sciences of the United States of America. 107(12):5300-5305

"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

"Widely differing photochemical behavior in related octahedral {Ru-NO} 6 compounds: Intramolecular redox isomerism of the excited state controlling the photodelivery of NO" (2010) De Candia, A.G.; Marcolongo, J.P.; Etchenique, R.; Slep, L.D. Inorganic Chemistry. 49(15):6925-6930

"Single crystal EPR study of the dinuclear Cu(II) complex [Cu(tda)(phen)]2·H2tda (tda = Thiodiacetate, phen = Phenanthroline): Influence of weak interdimeric magnetic interactions" (2010) Neuman, N.I.;Perec, M.;González, P.J. (...)Brondino, C.D. Journal of Physical Chemistry A. 114(50):13069-13075

"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

"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

"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

"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

"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

"mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans" (2006) Stortz, C.A. Carbohydrate Research. 341(15):2531-2542

"New ruthenium nitrosyl complexes with tris(1-pyrazolyl)methane (tpm) and 2,2′-bipyridine (bpy) coligands. Structure, spectroscopy, and electrophilic and nucleophilic reactivities of bound nitrosyl" (2006) Videla, M.;Jacinto, J.S.;Baggio, R. (...)Olabe, J.A. Inorganic Chemistry. 45(21):8608-8617

"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

"A 5′ RNA element promotes dengue virus RNA synthesis on a circular genome" (2006) Filomatori, C.V.;Lodeiro, M.F.;Alvarez, D.E. (...)Gamarnik, A.V. Genes and Development. 20(16):2238-2249

"Synthesis of stereoregular poly-O-methyl-d- and l-polygalactonamides as nylon 6 analogues" (2005) Romero Zaliz, C.L.; Varela, O. Tetrahedron Asymmetry. 16(1):97-103

"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038

"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

"MM3 Potential energy surfaces of α-3-linked L-fucobiose and fucotriose and their sulfated counterparts" (2004) Stortz, C.A. Carbohydrate Research. 339(14):2381-2390

"Molecular mechanism of activation and nuclear translocation of the mineralocorticoid receptor upon binding of pregnanesteroids" (2004) Galigniana, M.D.;Pilipuk, G.P.;Kanelakis, K.C. (...)Lantos, C.P. Molecular and Cellular Endocrinology. 217(1-2):167-179

"FRET imaging" (2003) Jares-Erijman, E.A.; Jovin, T.M. Nature Biotechnology. 21(11):1387-1395

"Depicting the MM3 potential energy surfaces of trisaccharides by single contour maps: Application to β-cellotriose and α-maltotriose" (2003) Stortz, C.A.; Cerezo, A.S. Carbohydrate Research. 338(1):95-107

"New progresses in the enantioselective synthesis and biological properties of carbocyclic nucleosides." (2003) Rodríguez, J.B.; Comin, M.J. Mini reviews in medicinal chemistry. 3(2):95-114

"Potential energy surfaces of α-(1→3)-linked disaccharides calculated with the MM3 force-field" (2002) Stortz, C.A.; Cerezo, A.S. Journal of Carbohydrate Chemistry. 21(5):355-371

"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

"Asymptotic behavior of FRW cosmologies with many scalar fields" (2002) Castagnino, M.; Giacomini, H.; Lara, L. Physical Review D. 65(2)

"Disaccharide conformational maps: 3D contours or 2D plots?" (2002) Stortz, C.A.; Cerezo, A.S. Carbohydrate Research. 337(20):1861-1871

"Potential energy surfaces of carrageenan models: Carrabiose, β-(1→4)-linked D-galactobiose, and their sulfated derivatives" (2002) Stortz, C.A. Carbohydrate Research. 337(21-23):2311-2323

"Differences in nuclear retention characteristics of agonist-activated glucocorticoid receptor may determine specific responses" (2002) Vicent, G.P.;Pecci, A.;Ghini, A. (...)Galigniana, M.D. Experimental Cell Research. 276(2):142-154

"Synthesis of β-D-Galp-(1→3)-β-D-Galp-(1→6)-[β-D-Galf- (1→4)]-D-GlcNAc, a tetrasaccharide component of mucins of Trypanosoma cruzi" (2002) Gallo-Rodriguez, C.; Gil-Libarona, M.A.; Mendoza, V.M.; de Lederkremer, R.M. Tetrahedron. 58(46):9373-9380

"Sulfated polysaccharides from the red seaweed Georgiella confluens" (2002) Kolender, A.A.; Matulewicz, M.C. Carbohydrate Research. 337(1):57-68

"Special issue on recent advances in nuclear magnetic shielding theory" (2002) Ferraro, M.B. International Journal of Molecular Sciences. 3(8):856-857

"Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative" (2001) Pomilio, A.B.; Battista, M.E.; Vitale, A.A. Journal of Molecular Structure: THEOCHEM. 536(2-3):243-262

"Antifungal diastereomeric furanones from Mutisia friesiana: Structural determination and conformational analysis" (2001) Viturro, C.I.; Maier, M.S.; Stortz, C.A.; De la Fuente, J.R. Tetrahedron Asymmetry. 12(7):991-998

"Pharmacophore model for antiepileptic drugs acting on sodium channels" (2001) Tasso, S.M.; Bruno-Blanch, L.E.; Estiú, G.L. Journal of Molecular Modeling. 7(7):231-239

"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

"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

"Total synthesis and conformational analysis of monophenyl substituted protoporphyrins IX" (2000) Robinsohn, A.E.; Maier, M.S.; Buldain, G.Y. Heterocycles. 53(10):2127-2142

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

"Methoxy group conformation effects on 13C NMR parameters in 1‐cis‐methoxy‐ and 1‐trans‐methoxy‐1,3‐trans‐butadiene" (1994) Esteban, A.L.;Galache, M.P.;Diez, E. (...)Contreras, R.H. Magnetic Resonance in Chemistry. 32(4):199-204

"High resolution 13C-n.m.r. spectroscopy of 'mixed linkage' xylans" (1992) Matulewicz, M.C.; Cerezo, A.S.; Jarret, R.M.; Syn, N. International Journal of Biological Macromolecules. 14(1):29-32

"Synthesis of galactofuranose disaccharides of biological significance" (1989) Marino, C.; Varela, O.; de Lederkremer, R.M. Carbohydrate Research. 190(1):65-76

"Effect of sulfation on the biological activity of β-(1→3)-glucans from the tree fungus Cyttaria harioti Fischer" (1989) Fernandez Cirelli, A.;Covian, J.A.;Ohno, N. (...)Yadomae, T. Carbohydrate Research. 190(2):329-337

"Lipid-linked intermediates in the biosynthesis of xanthan gum" (1981) Ielpi, L.; Couso, R.; Dankert, M. FEBS Letters. 130(2):253-256