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Ligands
153
"Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view"
(2019) Bochicchio, R.C.; Lobayan, R.M.; del Valle, C.P. International Journal of Quantum Chemistry. 119(9)
"Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125"
(2018) Boubeta, F.M.;Boechi, L.;Estrin, D. (
...
)Viappiani, C. Journal of Physical Chemistry B. 122(49):11649-11661
"Engineering a bifunctional copper site in the cupredoxin fold by loop-directed mutagenesis"
(2018) Espinoza-Cara, A.;Zitare, U.;Alvarez-Paggi, D. (
...
)Vila, A.J. Chemical Science. 9(32):6692-6702
"Solvents to fragments to drugs: MD applications in drug design"
(2018) Defelipe, L.A.;Arcon, J.P.;Modenutti, C.P. (
...
)Barril, X. Molecules. 23(12)
"Structure and electrical properties of a one-dimensional polymeric silver thiosaccharinate complex with argentophilic interactions:"
(2018) Dennehy, M.;Amo-Ochoa, P.;Freire, E. (
...
)Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 74(2):186-193
"Induction of ATP release, PPIX transport, and cholesterol uptake by human red blood cells using a new family of TSPO ligands"
(2018) Marginedas-Freixa, I.;Alvarez, C.L.;Moras, M. (
...
)Ostuni, M.A. International Journal of Molecular Sciences. 19(10)
"An integrative in-silico approach for therapeutic target identification in the human pathogen Corynebacterium diphtheriae"
(2017) Jamal, S.B.;Hassan, S.S.;Tiwari, S. (
...
)Azevedo, V.A.C. PLoS ONE. 12(10)
"LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening"
(2017) Radusky, L.;Ruiz-Carmona, S.;Modenutti, C. (
...
)Martí, M.A. Journal of Chemical Information and Modeling. 57(8):1741-1746
"LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening"
(2017) Radusky, L.;Ruiz-Carmona, S.;Modenutti, C. (
...
)Martí, M.A. Journal of Chemical Information and Modeling. 57(8):1741-1746
"NO disproportionation by a {RhNO}9 pincer-type complex"
(2017) Gaviglio, C.; Pellegrino, J.; Milstein, D.; Doctorovich, F. Dalton Transactions. 46(48):16878-16884
"Tuning of Enthalpic/Entropic Parameters of a Protein Redox Center through Manipulation of the Electronic Partition Function"
(2017) Alvarez-Paggi, D.;Zitare, U.A.;Szuster, J. (
...
)Murgida, D.H. Journal of the American Chemical Society. 139(29):9803-9806
"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
"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
"Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions"
(2017) Arcon, J.P.;Defelipe, L.A.;Modenutti, C.P. (
...
)Martí, M.A. Journal of Chemical Information and Modeling. 57(4):846-863
"Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions"
(2017) Arcon, J.P.;Defelipe, L.A.;Modenutti, C.P. (
...
)Martí, M.A. Journal of Chemical Information and Modeling. 57(4):846-863
"Chemical characterization of Pseudomonas veronii 2E soluble exopolymer as Cd(II) ligand for the biotreatment of electroplating wastes"
(2017) Ferreira, M.L.;Casabuono, A.C.;Stacchiotti, S.T. (
...
)Vullo, D.L. International Biodeterioration and Biodegradation. 119:605-613
"A mass spectrometry and DFT study of pyrithione complexes with transition metals in the gas phase"
(2017) Butler, M.; Cabrera, G.M. Journal of Mass Spectrometry. 52(11):728-738
"Synthesis, crystal structure and study of the crystal packing in the complex bis(4-aminopyridine-κN1)dichloridocobalt(II)"
(2017) Sanchez Montilva, O.C.; Movilla, F.; Rodriguez, M.G.; Di Salvo, F. Acta Crystallographica Section C: Structural Chemistry. 73(5):399-406
"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
"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
"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
"Tuning the structure, dimensionality and luminescent properties of lanthanide metal-organic frameworks under ancillary ligand influence"
(2016) D'Vries, R.F.;Gomez, G.E.;Hodak, J.H. (
...
)Ellena, J. Dalton Transactions. 45(2):646-656
"Phototriggered fibril-like environments arbitrate cell escapes and migration from endothelial monolayers"
(2016) Salierno, M.J.;García-Fernandez, L.;Carabelos, N. (
...
)Campo, A.D. Biomaterials. 82:113-123
"A quantitative model for oxygen uptake and release in a family of hemeproteins"
(2016) Bustamante, J.P.;Szretter, M.E.;Sued, M. (
...
)Boechi, L. Bioinformatics. 32(12):1805-1813
"Editorial: Immunophilins, protein chemistry and cell biology of a promising new class of drug targets – Part I"
(2016) Galigniana, M.D. Current Molecular Pharmacology. 9(1):3-4
"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
"Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon"
(2016) Lobayan, R.M.; Bochicchio, R.C.; Pérez del Valle, C. International Journal of Quantum Chemistry. 116(24):1851-1861
"A novel oxido-vanadium(V) Schiff base complex: Synthesis, spectral characterization, crystal structure, electrochemical evaluation, and biological activity"
(2016) Ebrahimipour, S.Y.;Mohamadi, M.;Sheikhshoaie, I. (
...
)Khaleghi, M. Research on Chemical Intermediates. 42(2):611-623
"Spectroscopic signatures of ligand field states in {RuII(imine)} complexes"
(2016) Cadranel, A.;Pieslinger, G.E.;Tongying, P. (
...
)Hodak, J.H. Dalton Transactions. 45(13):5464-5475
"Latest advances in OBOC peptide libraries. Improvements in screening strategies and enlarging the family from linear to cyclic libraries"
(2016) Martínez-Ceron, M.C.;Giudicessi, S.L.;Saavedra, S.L. (
...
)Camperi, S.A. Current Pharmaceutical Biotechnology. 17(5):449-457
"Shaping the Immune Landscape in Cancer by Galectin-Driven Regulatory Pathways"
(2016) Rabinovich, G.A.; Conejo-García, J.R. Journal of Molecular Biology. 428(16):3266-3281
"Exploring the molecular basis of action of ring D aromatic steroidal antiestrogens"
(2015) Alvarez, L.D.; Veleiro, A.S.; Burton, G. Proteins: Structure, Function and Bioinformatics. 83(7):1297-1306
"Norharmane rhenium(i) polypyridyl complexes: Synthesis, structural and spectroscopic characterization"
(2015) Maisuls, I.;Wolcan, E.;Piro, O.E. (
...
)Ruiz, G.T. Dalton Transactions. 44(39):17064-17074
"Immunophilins, protein chemistry and cell biology of a promising new class of drug targets – Part II"
(2015) Galigniana, M.D. Current Molecular Pharmacology. 9(2):97-98
"Destabilization of the torsioned conformation of a ligand side chain inverts the LXRβ activity"
(2015) Álvarez, L.D.;Dansey, M.V.;Grinman, D.Y. (
...
)Burton, G. Biochimica et Biophysica Acta - Molecular and Cell Biology of Lipids. 1851(12):1577-1586
"One-Photon Lithography for High-Quality Lipid Bilayer Micropatterns"
(2015) Sánchez, M.F.; Dodes Traian, M.M.; Levi, V.; Carrer, D.C. Langmuir. 31(43):11943-11950
"Engineered chimeras reveal the structural basis of hexacoordination in globins: A case study of neuroglobin and myoglobin"
(2015) Boron, I.;Capece, L.;Pennacchietti, F. (
...
)Nadra, A.D. Biochimica et Biophysica Acta - General Subjects. 1850(1):169-177
"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
"How Does Confinement Change Ligand-Receptor Binding Equilibrium? Protein Binding in Nanopores and Nanochannels"
(2015) Tagliazucchi, M.; Szleifer, I. Journal of the American Chemical Society. 137(39):12539-12551
"How Does Confinement Change Ligand-Receptor Binding Equilibrium? Protein Binding in Nanopores and Nanochannels"
(2015) Tagliazucchi, M.; Szleifer, I. Journal of the American Chemical Society. 137(39):12539-12551
"Cobalt and iron complexes with N-heterocyclic ligands as pyrolysis precursors for oxygen reduction catalysts"
(2015) Roncaroli, F.;Dal Molin, E.S.;Viva, F.A. (
...
)Halac, E.B. Electrochimica Acta. 174(1):66-77
"Peroxisome proliferator-activated receptor ligands regulate lipid content, metabolism, and composition in fetal lungs of diabetic rats"
(2014) Kurtz, M.;Capobianco, E.;Careaga, V. (
...
)Jawerbaum, A. Journal of Endocrinology. 220(3):345-359
"Utilization of extracellular information before ligand-receptor binding reaches equilibrium expands and shifts the input dynamic range"
(2014) Ventura, A.C.;Bush, A.;Vasen, G. (
...
)Colman-Lerner, A. Proceedings of the National Academy of Sciences of the United States of America. 111(37):E3860-E3869
"A racemic and enantiopure unsymmetric diiron(III) complex with a chiral o-carborane-based pyridylalcohol ligand: Combined chiroptical, magnetic, and nonlinear optical properties"
(2014) Di Salvo, F.;Tsang, M.Y.;Teixidor, F. (
...
)Hursthouse, M.B. Chemistry - A European Journal. 20(4):1081-1090
"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
"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
"The structure of {[Co(pht)(bpy)(H2O)] 3H2O} n (pht is phthalate and bpy is 4,4'-bipyridine) and the role of solvent water clusters in structure stability"
(2014) Harvey, M.A.;Suarez, S.;Doctorovich, F. (
...
)Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 70(5):440-444
"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
"Fluorescent ligands and energy transfer in photoactive ruthenium-bipyridine complexes"
(2014) Carrone, G.; Gantov, F.; Slep, L.D.; Etchenique, R. Journal of Physical Chemistry A. 118(45):10416-10424
"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
"Interactions of gold nanoparticles with a phospholipid monolayer membrane on mercury"
(2014) Gordillo, G.J.; Krpetić, Z.; Brust, M. ACS Nano. 8(6):6074-6080
"Ligand uptake modulation by internal water molecules and hydrophobic cavities in hemoglobins"
(2014) Bustamante, J.P.;Abbruzzetti, S.;Marcelli, A. (
...
)Viappiani, C. Journal of Physical Chemistry B. 118(5):1234-1245
"Ligand uptake modulation by internal water molecules and hydrophobic cavities in hemoglobins"
(2014) Bustamante, J.P.;Abbruzzetti, S.;Marcelli, A. (
...
)Viappiani, C. Journal of Physical Chemistry B. 118(5):1234-1245
"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 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
"Synthesis and biological activity of divalent ligands based on 3-deoxy-4-thiolactose, an isosteric analogue of lactose"
(2013) Cagnoni, A.J.; Varela, O.; Kovensky, J.; Uhrig, M.L. Organic and Biomolecular Chemistry. 11(33):5500-5511
"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
"H-bonded supramolecular assembly via proton transfer: Isolation, X-ray crystallographic characterization and SOD mimic activity of [Cu(dipic) 2 ] 2 [PA-H] 4 ·5H 2 O"
(2013) Siddiqi, Z.A.;Khalid, M.;Shahid, M. (
...
)Anjuli Journal of Molecular Structure. 1033:98-103
"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
"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
"Solvent structure improves docking prediction in lectin-carbohydrate complexes"
(2013) Gauto, D.F.;Petruk, A.A.;Modenutti, C.P. (
...
)Martí, M.A. Glycobiology. 23(2):241-258
"Tetraaqua(4,4'-dimethyl-2,2'-bipyridine-κ2 N,N')nickel(II) sulfate monohydrate: A simple molecule with an extremely complex hydrogen-bonding scheme"
(2013) Suarez, S.; Doctorovich, F.; Harvey, M.A.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 69(4):351-355
"Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7"
(2013) Boechi, L.;Arrar, M.;Martí, M.A. (
...
)Estrin, D.A. Journal of Biological Chemistry. 288(9):6754-6762
"Escherichia coli β-galactosidase inhibitors through modifications at the aglyconic moiety: Experimental evidence of conformational distortion in the molecular recognition process"
(2013) Calle, L.;Roldós, V.;Cañada, F.J. (
...
)Jiménez-Barbero, J. Chemistry - A European Journal. 19(13):4262-4270
"Escherichia coli β-galactosidase inhibitors through modifications at the aglyconic moiety: Experimental evidence of conformational distortion in the molecular recognition process"
(2013) Calle, L.;Roldós, V.;Cañada, F.J. (
...
)Jiménez-Barbero, J. Chemistry - A European Journal. 19(13):4262-4270
"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
"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
"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
"Two isomorphous transition metal complexes displaying a coordinated tetrathionate unit: Bis(4,4′-dimethyl-2,2′-bipyridine- κ2 N,N′)(tetrathionato-κ2 S,S′)cadmium(II) dimethylformamide disolvate and the zinc(II) analogue"
(2013) Harvey, M.A.; Suarez, S.; Doctorovich, F.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 69(7):745-749
"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
"The Caenorhabditis elegans DAF-12 nuclear receptor: Structure, dynamics, and interaction with ligands"
(2012) Alvarez, L.D.; Mañez, P.A.; Estrin, D.A.; Burton, G. Proteins: Structure, Function and Bioinformatics. 80(7):1798-1809
"Structural, electrochemical characterization and SOD mimic activities of 1D chain or 3D network encouraged by unique μ 2 -bridging by adipate ion in mixed ligand complexes containing α-diimine as auxiliary ligand"
(2012) Siddiqi, Z.A.;Sharma, P.K.;Shahid, M. (
...
)Siddique, A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 93:280-289
"Chlorido(4,4′-dimeth-oxy-2,2′-bipyridine)(1,4,7-trimethyl-1,4, 7-triaza-cyclo-nona-ne)ruthenium(II) perchlorate acetonitrile disolvate and aqua-(4,4′-dimeth-oxy-2,2′-bipyridine)(1,4,7-trimethyl-1,4, 7-triaza-cyclo-nona-ne)ruthenium(II) bis-(per-chlorate) dihydrate"
(2012) Vera, D.B.;Osa Codesido, N.;De Candia, A.G. (
...
)Slep, L.D. Acta Crystallographica Section C: Crystal Structure Communications. 68(5):m127-m130
"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
"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
"Influence of ligand structure and water interactions on the physical properties of β-cyclodextrins complexes"
(2012) Dos Santos, C.; Buera, M.P.; Mazzobre, M.F. Food Chemistry. 132(4):2030-2036
"Following ligand migration pathways from picoseconds to milliseconds in type ii truncated hemoglobin from thermobifida fusca"
(2012) Marcelli, A.;Abbruzzetti, S.;Bustamante, J.P. (
...
)Foggi, P. PLoS ONE. 7(7)
"Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N"
(2012) Oliveira, A.;Singh, S.;Bidon-Chanal, A. (
...
)Luque, F.J. PLoS ONE. 7(11)
"Biophysical Characterisation of Neuroglobin of the Icefish, a Natural Knockout for Hemoglobin and Myoglobin. Comparison with Human Neuroglobin"
(2012) Giordano, D.;Boron, I.;Abbruzzetti, S. (
...
)Verde, C. PLoS ONE. 7(12)
"Addition and redox reactivity of hydrogen sulfides (H2S/HS -) with nitroprusside: New chemistry of nitrososulfide ligands"
(2011) Quiroga, S.L.;Almaraz, A.E.;Amorebieta, V.T. (
...
)Olabe, J.A. Chemistry - A European Journal. 17(15):4145-4156
"Addition and redox reactivity of hydrogen sulfides (H2S/HS -) with nitroprusside: New chemistry of nitrososulfide ligands"
(2011) Quiroga, S.L.;Almaraz, A.E.;Amorebieta, V.T. (
...
)Olabe, J.A. Chemistry - A European Journal. 17(15):4145-4156
"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
"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
"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
"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
"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
"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
"Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins"
(2011) Forti, F.; Boechi, L.; Estrin, D.A.; Marti, M.A. Journal of Computational Chemistry. 32(10):2219-2231
"Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins"
(2011) Forti, F.; Boechi, L.; Estrin, D.A.; Marti, M.A. Journal of Computational Chemistry. 32(10):2219-2231
"Synthesis, characterization, and catalase activity of a water-soluble diMn III complex of a sulphonato-substituted schiff base ligand: An efficient catalyst for H 2O 2 disproportionation"
(2011) Palopoli, C.;Bruzzo, N.;Hureau, C. (
...
)Signorella, S. Inorganic Chemistry. 50(18):8973-8983
"Differentiation of isomeric hydroxypyridine N-Oxides using metal complexation and electrospray ionization mass spectrometry"
(2011) Butler, M.; Manez, P.A.; Cabrera, G.M. Journal of the American Society for Mass Spectrometry. 22(3):545-556
"Phase solubility studies and stability of cholesterol/β-cyclodextrin inclusion complexes"
(2011) dos Santos, C.; Buera, M.P.; Mazzobre, M.F. Journal of the Science of Food and Agriculture. 91(14):2551-2557
"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. (
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)Estrin, D.A. Biochemistry. 50(19):3946-3956
"Ligand migration in methanosarcina acetivorans protoglobin: Effects of ligand binding and dimeric assembly"
(2011) Forti, F.;Boechi, L.;Bikiel, D. (
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)Luque, F.J. Journal of Physical Chemistry B. 115(46):13771-13780
"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
"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. (
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"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. (
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"The influence of organic ligands on the adsorption of cadmium by suspended matter in natural waters studied by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry and electrochemical methods"
(2010) Minaberry, Y.S.; Gordillo, G.J. Chemosphere. 78(11):1356-1361
"Acute modulation of calcium currents and synaptic transmission by gabapentinoids"
(2010) Uchitel, O.D.; Di Guilmi, M.N.; Urbano, F.J.; Inchauspe, C.G. Channels. 4(6)
"Aqua-(oxydiacetato-κ3 O,O′,O″)(pyridine-3- carboxamide-κN 1)-copper(II) sesquihydrate"
(2010) Perec, M.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 66(11):m339-m342
"Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain"
(2010) Di Lella, S.; Petruk, A.A.; De Armiño, D.J.A.; Álvarez, R.M.S. Journal of Molecular Structure. 978(1-3):220-228
"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
"Probing the chemotaxis periplasmic sensor domains from Geobacter sulfurreducens by combined resonance raman and molecular dynamic approaches: NO and CO sensing"
(2010) Catarino, T.;Pessanha, M.;De Candia, A.G. (
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"The first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies"
(2010) Capece, L.;Lewis-Ballester, A.;Batabyal, D. (
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"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. (
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"Linking the structure and thermal stability of β-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria"
(2010) Di Lella, S.;Martí, M.A.;Croci, D.O. (
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)Estrin, D.A. Biochemistry. 49(35):7652-7658
"Linking the structure and thermal stability of β-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria"
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)Estrin, D.A. Biochemistry. 49(35):7652-7658
"Synthesis, structure, and reactivity of nitrosyl pincer-type rhodium complexes"
(2009) Gaviglio, C.;Ben-David, Y.;Shimon, L.J.W. (
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"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
"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. (
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"Three lanthanide complexes derived from itaconic acid and 2,2'-bipyridine"
(2009) Muñoz, J.C.; Atria, A.M.; Garland, M.T.; Baggio, R. Acta Crystallographica Section C: Crystal Structure Communications. 65(3):m121-m127
"Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy"
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"Critical role of the solvent environment in galectin-1 binding to the disaccharide lactose"
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"Molecular basis for the electric field modulation of cytochrome c structure and function"
(2009) De Biase, P.M.;Paggi, D.A.;Doctorovich, F. (
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"Photoinduced reactivity of strongly coupled TiO2 ligands under visible irradiation: An examination of an alizarin red@TiO2 nanoparticulate system"
(2008) Di Iorio, Y.; Román, E.S.; Litter, M.I.; Grela, M.A. Journal of Physical Chemistry C. 112(42):16532-16538
"The coordination chemistry of nitrosyl in cyanoferrates. An exhibit of bioinorganic relevant reactions"
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"A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion"
(2008) Perissinotti, L.L.;Marti, M.A.;Doctorovich, F. (
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"Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N"
(2008) Martí, M.A.;Bidon-Chanal, A.;Crespo, A. (
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"Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O"
(2008) Boechi, L.;Martí, M.A.;Milani, M. (
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"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. (
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"1-D polymers with alternate Cu2 and Ln2 units (Ln = Gd, Er, Y) and carboxylate linkages"
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"Redox properties of ruthenium nitrosyl porphyrin complexes with different axial ligation: Structural, spectroelectrochemical (IR, UV-Visible, and EPR), and theoretical studies"
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"The pathway for spontaneous occlusion of Rb+ in the Na +/K+-ATPase"
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"Synthesis, structure, and reactivity of aliphatic primary nitrosamines stabilized by coordination to [IrCI5]2-"
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"Exploring the molecular basis of heme coordination in human neuroglobin"
(2008) Nadra, A.D.;Martí, M.A.;Pesce, A. (
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"A spectroscopic study of the temperature induced modifications on ferredoxin folding and iron-sulfur moieties"
(2007) Todorovic, S.;Leal, S.S.;Salgueiro, C.A. (
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"The met axial ligand determines the redox potential in CuA sites"
(2007) Ledesma, G.N.;Murgida, D.H.;Hoang, K.L. (
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"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
"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
"Differential recruitment of tetratricorpeptide repeat domain immunophilins to the mineralocorticoid receptor influences both heat-shock protein 90-dependent retrotransport and hormone-dependent transcriptional activity"
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"Dioxygen affinity in heme proteins investigated by computer simulation"
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"Modeling heme proteins using atomistic simulations"
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"Heme protein oxygen affinity regulation exerted by proximal effects"
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"New aspects in the diagnosis and treatment of cushing disease"
(2006) Labeur, M.;Theodoropoulou, M.;Sievers, C. (
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"Localization of vascular endothelial growth factor (VEGF) receptors in normal and adenomatous pituitaries: Detection of a non-endothelial function of VEGF in pituitary tumours"
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"Nitric oxide interaction with cytochrome c′ and its relevance to guanylate cyclase. Why does the iron histidine bond break?"
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"The unexpected effects of added ligands on the addition of phenyllithium to E-cinnamaldehyde in THF"
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"Formation of coordinated nitrosamines by reaction of K[IrCl5NO] with primary amines"
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