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molecular mechanics
75
"Toward a better understanding on the role of prediction error on memory processes: From bench to clinic" (2017) Krawczyk, M.C.; Fernández, R.S.; Pedreira, M.E.; Boccia, M.M. Neurobiology of Learning and Memory. 142:13-20
"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
"A quantum-mechanics molecular-mechanics scheme for extended systems" (2016) Hunt, D.; Sanchez, V.M.; Scherlis, D.A. Journal of Physics Condensed Matter. 28(33)
"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
"Ligand-mediated Galectin-1 endocytosis prevents intraneural H2O2 production promoting F-actin dynamics reactivation and axonal re-growth" (2016) Quintá, H.R.;Wilson, C.;Blidner, A.G. (...)Pasquini, J.M. Experimental Neurology. 283:165-178
"Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics" (2016) Ramírez, C.L.; Martí, M.A.; Roitberg, A.E. Methods in Enzymology. 578:123-143
"Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules" (2016) Zarycz, N.;Provasi, P.F.;Pagola, G.I. (...)Lazzeretti, P. Journal of Computational Chemistry. 37(17):1552-1558
"Thiol redox biochemistry: Insights from computer simulations" (2014) Zeida, A.;Guardia, C.M.;Lichtig, P. (...)Estrin, D.A. Biophysical Reviews. 6(1):27-46
"Synaptic control of local translation: The plot thickens with new characters" (2014) Thomas, M.G.;Pascual, M.L.;Maschi, D. (...)Boccaccio, G.L. Cellular and Molecular Life Sciences. 71(12):2219-2239
"The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step" (2014) Zeida, A.;Reyes, A.M.;Lebrero, M.C.G. (...)Estrin, D.A. Chemical Communications. 50(70):10070-10073
"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
"Delineating the "galectin signature" of the tumor microenvironment" (2013) Compagno, D.;Laderach, J.D.;Gentilini, L. (...)Rabinovich, A.G. OncoImmunology. 2(4)
"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
"Peripheral and central inflammation in autism spectrum disorders" (2013) Depino, A.M. Molecular and Cellular Neuroscience. 53:69-76
"Regulating the regulators: Serine/arginine-rich proteins under scrutiny" (2012) Risso, G.;Pelisch, F.;Quaglino, A. (...)Srebrow, A. IUBMB Life. 64(10):809-816
"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)
"Patterning embryos with oscillations: Structure, function and dynamics of the vertebrate segmentation clock" (2012) Oates, A.C.; Morelli, L.G.; Ares, S. Development. 139(4):625-639
"A protective protein matrix improves the discrimination of nitroxyl from nitric oxide by MnIII protoporphyrinate IX in aerobic media" (2011) Boron, I.;Suárez, S.A.;Doctorovich, F. (...)Bari, S.E. Journal of Inorganic Biochemistry. 105(8):1044-1049
"The structure of calreticulin C-terminal domain is modulated by physiological variations of calcium concentration" (2010) Giraldo, A.M.V.;Medus, M.L.;Lebrero, M.G. (...)Caramelo, J.J. Journal of Biological Chemistry. 285(7):4544-4553
"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. (...)Marti, M.A. Journal of Biological Inorganic Chemistry. 15(6):811-823
"Quantum dots as ultrasensitive nanoactuators and sensors of amyloid aggregation in live cells" (2009) Roberti, M.J.;Morgan, M.;Menéndez, G. (...)Jares-Erijman, E.A. Journal of the American Chemical Society. 131(23):8102-8107
"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
"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
"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
"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
"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
"Transcriptional upregulation of p19INK4d upon diverse genotoxic stress is critical for optimal DNA damage response" (2009) Ceruti, J.M.;Scassa, M.E.;Marazita, M.C. (...)Cánepa, E.T. International Journal of Biochemistry and Cell Biology. 41(6):1344-1353
"Molecular mechanisms of action of some immunosuppresive drugs " (2008) Liberman, A.C.; Druker, J.; Refojo, D.; Arzt, E. Medicina. 68(6):455-464
"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
"Pitfalls and limitations in the practical use of Förster's theory of resonance energy transfer" (2008) Braslavsky, S.E.;Fron, E.;Rodríguez, H.B. (...)Wirz, J. Photochemical and Photobiological Sciences. 7(12):1444-1448
"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
"Turing patterns inside cells" (2007) Strier, D.E.; Dawson, S.P. PLoS ONE. 2(10)
"Cloning of hif-1α and hif-2α and mRNA expression pattern during development in zebrafish" (2007) Rojas, D.A.;Perez-Munizaga, D.A.;Centanin, L. (...)Reyes, A.E. Gene Expression Patterns. 7(3):339-345
"Genes involved in the balance between neuronal survival and death during inflammation" (2007) Glezer, I.;Chernomoretz, A.;David, S. (...)Rivest, S. PLoS ONE. 2(3)
"Signals, pathways and splicing regulation" (2007) Blaustein, M.; Pelisch, F.; Srebrow, A. International Journal of Biochemistry and Cell Biology. 39(11):2031-2048
"Participation of epididymal cysteine-rich secretory proteins in sperm-egg fusion and their potential use for male fertility regulation" (2007) Cohen, D.J.;Da Ros, V.G.;Busso, D. (...)Cuasnicú, P.S. Asian Journal of Andrology. 9(4):528-532
"GH in the dwarf dopaminergic D2 receptor knockout mouse: Somatotrope population, GH release, and responsiveness to GH-releasing factors and somatostatin" (2006) García-Tornadú, I.;Rubinstein, M.;Gaylinn, B.D. (...)Becu-Villalobos, D. Journal of Endocrinology. 190(3):611-619
"Different signaling pathways are involved in cardiomyocyte survival induced by a Trypanosoma cruzi glycoprotein" (2006) Aoki, M.d.P.;Cano, R.C.;Pellegrini, A.V. (...)Gea, S. Microbes and Infection. 8(7):1723-1731
"mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans" (2006) Stortz, C.A. Carbohydrate Research. 341(15):2531-2542
"mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans" (2006) Stortz, C.A. Carbohydrate Research. 341(15):2531-2542
"mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans" (2006) Stortz, C.A. Carbohydrate Research. 341(15):2531-2542
"Cell growth-dependent subcellular localization of p8" (2006) Valacco, M.P.;Varone, C.;Malicet, C. (...)Moreno, S. Journal of Cellular Biochemistry. 97(5):1066-1079
"Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase" (2005) Crespo, A.; Martí, M.A.; Estrin, D.A.; Roitberg, A.E. Journal of the American Chemical Society. 127(19):6940-6941
"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038
"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038
"The HPV16 E7 Viral Oncoprotein Self-Assembles into Defined Spherical Oligomers" (2004) Alonso, L.G.;García-Alai, M.M.;Smal, C. (...)De Prat-Gay, G. Biochemistry. 43(12):3310-3317
"Adsorption kinetics of charged thiols on gold nanoparticles" (2004) Bellino, M.G.; Calvo, E.J.; Gordillo, G. Physical Chemistry Chemical Physics. 6(2):424-428
"Understanding proton magnetic shielding in the benzene molecule" (2004) Ferraro, M.B.; Lazzeretti, P.; Viglione, R.G.; Zanasi, R. Chemical Physics Letters. 390(1-3):268-271
"The small GTP-binding protein RhoA regulates c-jun by a ROCK-JNK signaling axis" (2004) Marinissen, M.J.;Chiariello, M.;Tanos, T. (...)Gutkind, J.S. Molecular Cell. 14(1):29-41
"The mechanisms of brush border Na+/H+ exchanger activation by corticosteroids" (2003) Zallocchi, M.;Igarreta, P.;Calvo, J.C. (...)Damasco, M.C. Medical Science Monitor. 9(2):BR85-BR90
"Effect of Sucrose Ester Addition on Nucleation and Growth Behavior of Milk Fat-Sunflower Oil Blends" (2003) Cerdeira, M.; Martini, S.; Hartel, R.W.; Herrera, M.L. Journal of Agricultural and Food Chemistry. 51(22):6550-6557
"Coactivation of motoneurons regulated by a network combining electrical and chemical synapses" (2003) Rela, L.; Szczupak, L. Journal of Neuroscience. 23(2):682-692
"2D- and 3D- potential energy surfaces of β-(1→3)-linked disaccharides calculated with the MM3 force-field" (2003) Stortz, C.A.; Cerezo, A.S. Journal of Carbohydrate Chemistry. 22(3-4):217-239
"MM3 Potential energy surfaces of the 2-linked glucosyl trisaccharides α-kojitriose and β-sophorotriose" (2003) Stortz, C.A.; Cerezo, A.S. Carbohydrate Research. 338(16):1679-1689
"Heat capacity of helium in cylindrical environments" (2003) Gatica, S.M.; Hernández, E.S.; Szybisz, L. Physical Review B - Condensed Matter and Materials Physics. 68(14):1445011
"Effect of β-cyclodextrin on the hydrolisis of N-phenylphtalamide and N-adamantylphtalamide - A two-sided semiempirical approach" (2002) Granados, A.M.; De Rossi, R.H.; Barbiric, D.A.; Castro, E.A. Journal of Molecular Structure: THEOCHEM. 619(1-3):91-100
"Disaccharide conformational maps: 3D contours or 2D plots?" (2002) Stortz, C.A.; Cerezo, A.S. Carbohydrate Research. 337(20):1861-1871
"Disaccharide conformational maps: 3D contours or 2D plots?" (2002) Stortz, C.A.; Cerezo, A.S. Carbohydrate Research. 337(20):1861-1871
"Expression and structure-function analysis of DE, a sperm cysteine-rich secretory protein that mediates gamete fusion" (2002) Ellerman, D.A.;Da Ros, V.G.;Cohen, D.J. (...)Cuasnicú, P.S. Biology of Reproduction. 67(4):1225-1231
"Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors" (2000) Schneider, D.M.; Caputo, M.C.; Ferraro, M.B.; Facelli, J.C. International Journal of Molecular Sciences. 1(4):75-83
"A molecular mechanics study of 1:1 complexes between azobenzene derivatives and β-cyclodextrin" (2000) Barbiric, D.J.; Castro, E.A.; De Rossi, R.H. Journal of Molecular Structure: THEOCHEM. 532(1-3):171-181
"Reduction of a Δ4-Steroid with Diborane" (1995) D'Alessandro, C.; Giacopello, S.; Seldes, A.M.; Deluca, M.E. Synthetic Communications. 25(18):2703-2708
"Conformational analysis of 5,6,7‐trisubstituted flavones: 13C NMR and molecular mechanics study" (1991) Biekofsky, R.R.; Buschi, C.A.; Pomilio, A.B. Magnetic Resonance in Chemistry. 29(6):569-575