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Molecular Conformation
68
"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
"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
"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
"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
"Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface" (2017) Murina, E.L.; Fernández-Prini, R.; Pastorino, C. Journal of Chemical Physics. 147(6)
"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
"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
"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
"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
"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
"Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins" (2015) Semino, R.; Rodríguez, J. Journal of Physical Chemistry B. 119(14):4865-4872
"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
"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
"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
"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
"Halogen⋯halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene" (2014) Foi, A.;Corrêa, R.S.;Ellena, J. (...)Di Salvo, F. Journal of Molecular Structure. 1059(1):1-7
"Halogen⋯halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene" (2014) Foi, A.;Corrêa, R.S.;Ellena, J. (...)Di Salvo, F. Journal of Molecular Structure. 1059(1):1-7
"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
"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
"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
"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
"Excess protons in water-acetone mixtures. II. A conductivity study" (2013) Semino, R.; Longinotti, M.P. Journal of Chemical Physics. 139(16)
"Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study" (2013) Zeida, A.;González Lebrero, M.C.;Radi, R. (...)Estrin, D.A. Archives of Biochemistry and Biophysics. 539(1):81-86
"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)
"Influence of conformationally restricted pyrimidines on the activity of 10-23 DNAzymes" (2012) Robaldo, L.;Izzo, F.;Dellafiore, M. (...)Iribarren, A.M. Bioorganic and Medicinal Chemistry. 20(8):2581-2586
"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
"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
"Patagonicosides B and C, two antifungal sulfated triterpene glycosides from the sea cucumber Psolus patagonicus" (2011) Careaga, V.P.; Muniain, C.; Maier, M.S. Chemistry and Biodiversity. 8(3):467-475
"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
"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
"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)
"Responsive polymers end-tethered in solid-state nanochannels: When nanoconfinement really matters" (2010) Tagliazucchi, M.; Azzaroni, O.; Szleifer, I. Journal of the American Chemical Society. 132(35):12404-12411
"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
"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
"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 of 4-azasteroids by an intramolecular Ugi reaction" (2008) Alonso, F.; Acebedo, S.L.; Bruttomesso, A.C.; Ramírez, J.A. Steroids. 73(12):1270-1276
"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
"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
"Structural elucidation of rabeprazole sodium photodegradation products" (2008) Garcia, C.V.; Nudelman, N.S.; Steppe, M.; Schapoval, E.E.S. Journal of Pharmaceutical and Biomedical Analysis. 46(1):88-93
"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
"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
"Phytotoxic withanolides from Jaborosa rotacea" (2006) Nicotra, V.E.;Ramacciotti, N.S.;Gil, R.R. (...)Burton, G. Journal of Natural Products. 69(5):783-789
"6,19-Sulfur-bridged progesterone analogues with antiimmunosuppressive activity" (2005) Veleiro, A.S.;Pecci, A.;Monteserín, M.C. (...)Burton, G. Journal of Medicinal Chemistry. 48(18):5675-5683
"Constituents of two Flourensia species" (2004) Uriburu, M.L.;De La Fuente, J.R.;Palermo, J. (...)Sosa, V.E. Phytochemistry. 65(14):2039-2043
"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
"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
"Conformational studies of novel antiretroviral analogs of zidovudine" (2003) Baumgartner, M.T.;Motura, M.I.;Contreras, R.H. (...)Briñón, M.C. Nucleosides, Nucleotides and Nucleic Acids. 22(1):45-62
"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
"Cytotoxic and antifungal triterpene glycosides from the Patagonian sea cucumber Hemoiedema spectabilis" (2002) Chludil, H.D.; Muniain, C.C.; Seldes, A.M.; Maier, M.S. Journal of Natural Products. 65(6):860-865
"Ion channels formed by transcription factors recognize consensus DNA sequences" (2001) Tosteson, M.T.; Kim, J.B.; Goldstein, D.J.; Tosteson, D.C. Biochimica et Biophysica Acta - Biomembranes. 1510(1-2):209-218
"Behavior of free sugar thiosemicarbazones toward heterocyclization reactions" (2000) Martins Alho, M.A.; D'Accorso, N.B. Carbohydrate Research. 328(4):481-488
"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
"Sodium-retaining activity of some natural and synthetic 21-deoxysteroids" (1995) Burton, G.;Galigniana, M.;De Lavallaz, S. (...)Damasco, M.C. Molecular Pharmacology. 47(3):535-543