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molecular dynamics
522
"On the accurate estimation of free energies using the jarzynski equality" (2019) Arrar, M.;Boubeta, F.M.;Szretter, M.E. (...)Rodriguez, D. Journal of Computational Chemistry. 40(4):688-696
"The alkaline transition of cytochrome c revisited: Effects of electrostatic interactions and tyrosine nitration on the reaction dynamics" (2019) Oviedo-Rouco, S.;Castro, M.A.;Alvarez-Paggi, D. (...)Murgida, D.H. Archives of Biochemistry and Biophysics. 665:96-106
"Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations" (2019) Julió Plana, L.;Nadra, A.D.;Estrin, D.A. (...)Capece, L. Journal of Chemical Information and Modeling. 59(1):441-452
"Rational design of polymer-lipid nanoparticles for docetaxel delivery" (2019) Albano, J.M.R.;Ribeiro, L.N.D.M.;Couto, V.M. (...)Pickholz, M. Colloids and Surfaces B: Biointerfaces. 175:56-64
"Rational design of polymer-lipid nanoparticles for docetaxel delivery" (2019) Albano, J.M.R.;Ribeiro, L.N.D.M.;Couto, V.M. (...)Pickholz, M. Colloids and Surfaces B: Biointerfaces. 175:56-64
"Kat6b Modulates Oct4 and Nanog Binding to Chromatin in Embryonic Stem Cells and Is Required for Efficient Neural Differentiation" (2019) Cosentino, M.S.;Oses, C.;Vázquez Echegaray, C. (...)Guberman, A. Journal of Molecular Biology. 431(6):1148-1159
"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
"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)
"Tuning the morphological structure, light absorption, and photocatalytic activity of Bi2WO6 and Bi2WO6-BiOCl through cerium doping" (2018) Hojamberdiev, M.;Kadirova, Z.C.;Zahedi, E. (...)Okada, K. Arabian Journal of Chemistry
"Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity" (2018) Albano, J.M.R.;Mussini, N.;Toriano, R. (...)Pickholz, M. Computational Biology and Chemistry. 77:331-342
"Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity" (2018) Albano, J.M.R.;Mussini, N.;Toriano, R. (...)Pickholz, M. Computational Biology and Chemistry. 77:331-342
"Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity" (2018) Albano, J.M.R.;Mussini, N.;Toriano, R. (...)Pickholz, M. Computational Biology and Chemistry. 77:331-342
"Imaging transcription factors dynamics with advanced fluorescence microscopy methods" (2018) Verneri, P.;Romero, J.J.;De Rossi, M.C. (...)Levi, V. Mechanisms of Development. 154:60-63
"Structure and dynamics of neurosteroid binding to the α1β2γ2 GABAA receptor" (2018) Alvarez, L.D.; Pecci, A. Journal of Steroid Biochemistry and Molecular Biology. 182:72-80
"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
"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
"Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study" (2018) Grillo, D.A.;Albano, J.M.R.;Mocskos, E.E. (...)Ferraro, M.B. Journal of Chemical Physics. 148(21)
"Frustration, function and folding" (2018) Ferreiro, D.U.; Komives, E.A.; Wolynes, P.G. Current Opinion in Structural Biology. 48:68-73
"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
"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
"Electropore Formation in Mechanically Constrained Phospholipid Bilayers" (2018) Fernández, M.L.; Risk, M.R.; Vernier, P.T. Journal of Membrane Biology. 251(2):237-245
"Electropore Formation in Mechanically Constrained Phospholipid Bilayers" (2018) Fernández, M.L.; Risk, M.R.; Vernier, P.T. Journal of Membrane Biology. 251(2):237-245
"Multiscale approach to the activation and phosphotransfer mechanism of CpxA histidine kinase reveals a tight coupling between conformational and chemical steps" (2018) Marsico, F.;Burastero, O.;Defelipe, L.A. (...)Marti, M.A. Biochemical and Biophysical Research Communications. 498(2):305-312
"Multiscale approach to the activation and phosphotransfer mechanism of CpxA histidine kinase reveals a tight coupling between conformational and chemical steps" (2018) Marsico, F.;Burastero, O.;Defelipe, L.A. (...)Marti, M.A. Biochemical and Biophysical Research Communications. 498(2):305-312
"Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?" (2018) Pickering, I.;Paleico, M.;Sirkin, Y.A.P. (...)Factorovich, M.H. Journal of Physical Chemistry B. 122(18):4880-4890
"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
"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
"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
"One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes" (2018) Sirkin, Y.A.P.; Hassanali, A.; Scherlis, D.A. Journal of Physical Chemistry Letters. 9(17):5029-5033
"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)
"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)
"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
"Life and Work of Stress Granules and Processing Bodies: New Insights into Their Formation and Function" (2018) Perez-Pepe, M.; Fernández-Alvarez, A.J.; Boccaccio, G.L. Biochemistry. 57(17):2488-2498
"Comparative interfacial in vitro digestion of protein and polysaccharide oil/water films" (2018) Bellesi, F.A.;Ruiz-Henestrosa, V.M.P.;Maldonado-Valderrama, J. (...)Pilosof, A.M.R. Colloids and Surfaces B: Biointerfaces. 161:547-554
"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
"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
"Synthesis and activity evaluation of a series of cholanamides as modulators of the liver X receptors" (2018) Martínez, M.D.;Ghini, A.A.;Dansey, M.V. (...)Burton, G. Bioorganic and Medicinal Chemistry. 26(5):1092-1101
"Synthesis and activity evaluation of a series of cholanamides as modulators of the liver X receptors" (2018) Martínez, M.D.;Ghini, A.A.;Dansey, M.V. (...)Burton, G. Bioorganic and Medicinal Chemistry. 26(5):1092-1101
"Mapping the dynamical organization of the cell nucleus through fluorescence correlation spectroscopy" (2018) Stortz, M.;Angiolini, J.;Mocskos, E. (...)Levi, V. Methods. 140-141:10-22
"Reactive nitrogen and oxygen species: Friend or foe in the tuberculosis fight" (2018) Galizia, J.; Martí, M.A. Tuberculosis. 113:175-176
"Oxidation at C-16 enhances butyrylcholinesterase inhibition in lupane triterpenoids" (2018) Castro, M.J.; Richmond, V.; Faraoni, M.B.; Murray, A.P. Bioorganic Chemistry. 79:301-309
"Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential" (2018) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 148(8)
"Isotope effects in aqueous solvation of simple halides" (2018) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 148(10)
"Bicoid gradient formation mechanism and dynamics revealed by protein lifetime analysis" (2018) Durrieu, L.;Kirrmaier, D.;Schneidt, T. (...)Knop, M. Molecular Systems Biology. 14(9)
"Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology" (2018) Friedman, R.;Khalid, S.;Aponte-Santamaría, C. (...)Domene, C. Journal of Membrane Biology. 251(5-6):609-631
"Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology" (2018) Friedman, R.;Khalid, S.;Aponte-Santamaría, C. (...)Domene, C. Journal of Membrane Biology. 251(5-6):609-631
"Kinetics, subcellular localization, and contribution to parasite virulence of a Trypanosoma cruzi hybrid type A heme peroxidase (TcAPx-CcP)" (2017) Hugo, M.;Martínez, A.;Trujillo, M. (...)Radi, R. Proceedings of the National Academy of Sciences of the United States of America. 114(8):E1326-E1335
"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
"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
"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
"Influence of BiOI content on the photocatalytic activity of Bi 2 WO 6 /BiOI/allophane composites and molecular modeling studies of acetaldehyde adsorption" (2017) Hojamberdiev, M.;Kadirova, Z.C.;Makinose, Y. (...)Okada, K. Journal of the Taiwan Institute of Chemical Engineers. 81:258-264
"Influence of BiOI content on the photocatalytic activity of Bi 2 WO 6 /BiOI/allophane composites and molecular modeling studies of acetaldehyde adsorption" (2017) Hojamberdiev, M.;Kadirova, Z.C.;Makinose, Y. (...)Okada, K. Journal of the Taiwan Institute of Chemical Engineers. 81:258-264
"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
"Determination of the Local Electric Field at Au/SAM Interfaces Using the Vibrational Stark Effect" (2017) Staffa, J.K.;Lorenz, L.;Stolarski, M. (...)Hildebrandt, P. Journal of Physical Chemistry C. 121(40):22274-22285
"Lipid electropore stabilization" (2017) Fernández, M.L.; Risk, M.R. Handbook of Electroporation. 1:77-93
"Diblock copolymer bilayers as model for polymersomes: A coarse grain approach" (2017) Grillo, D.A.;Albano, J.M.R.;Mocskos, E.E. (...)Ferraro, M.B. Journal of Chemical Physics. 146(24)
"Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations" (2017) Velasco, M.I.;Franzoni, M.B.;Franceschini, E.A. (...)Soler-Illia, G.J.A.A. Journal of Physical Chemistry C. 121(13):7533-7541
"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)
"Thermally-induced softening of PNIPAm-based nanopillar arrays" (2017) Sanz, B.;Von Bilderling, C.;Tuninetti, J.S. (...)Giussi, J.M. Soft Matter. 13(13):2453-2464
"Surface Behavior of Aprotic Mixtures: Dimethyl Sulfoxide/Acetonitrile" (2017) Rodriguez, J.; Elola, M.D.; Martí, J.; Laria, D. Journal of Physical Chemistry C. 121(27):14618-14627
"Nanometer resolution imaging and tracking of fluorescent molecules with minimal photon fluxes" (2017) Balzarotti, F.;Eilers, Y.;Gwosch, K.C. (...)Hell, S.W. Science. 355(6325):606-612
"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
"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
"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
"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
"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
"Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations" (2016) Issoglio, F.M.;Campolo, N.;Zeida, A. (...)Bartesaghi, S. Biochemistry. 55(42):5907-5916
"Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations" (2016) Issoglio, F.M.;Campolo, N.;Zeida, A. (...)Bartesaghi, S. Biochemistry. 55(42):5907-5916
"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
"CtBP1 associates metabolic syndrome and breast carcinogenesis targeting multiple miRNAs" (2016) De Luca, P.;Dalton, G.N.;Scalise, G.D. (...)De Siervi, A. Oncotarget. 7(14):18798-18811
"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)
"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)
"PrxQ B from Mycobacterium tuberculosis is a monomeric, thioredoxin-dependent and highly efficient fatty acid hydroperoxide reductase" (2016) Reyes, A.M.;Vazquez, D.S.;Zeida, A. (...)Trujillo, M. Free Radical Biology and Medicine. 101:249-260
"Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone" (2016) Samiee, F.; Pedron, F.N.; Estrin, D.A.; Trevani, L. Journal of Physical Chemistry B. 120(40):10547-10552
"CG2AA: Backmapping protein coarse-grained structures" (2016) Lombardi, L.E.; Martí, M.A.; Capece, L. Bioinformatics. 32(8):1235-1237
"The Dynamic Behavior of the P2X4 Ion Channel in the Closed Conformation" (2016) Pierdominici-Sottile, G.; Moffatt, L.; Palma, J. Biophysical Journal. 111(12):2642-2650
"Positional Isotope Exchange in HX·(H2O)n (X = F, I) Clusters at Low Temperatures" (2016) Litman, Y.E.; Videla, P.E.; Rodriguez, J.; Laria, D. Journal of Physical Chemistry A. 120(36):7213-7224
"Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications" (2016) Álvarez, L.;Lewis-Ballester, A.;Roitberg, A. (...)Capece, L. Biochemistry. 55(19):2785-2793
"Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications" (2016) Álvarez, L.;Lewis-Ballester, A.;Roitberg, A. (...)Capece, L. Biochemistry. 55(19):2785-2793
"Binding of the substrate UDP-glucuronic acid induces conformational changes in the xanthan gum glucuronosyltransferase" (2016) Salinas, S.R.;Petruk, A.A.;Brukman, N.G. (...)Ielpi, L. Protein Engineering, Design and Selection. 29(6):197-207
"Binding of the substrate UDP-glucuronic acid induces conformational changes in the xanthan gum glucuronosyltransferase" (2016) Salinas, S.R.;Petruk, A.A.;Brukman, N.G. (...)Ielpi, L. Protein Engineering, Design and Selection. 29(6):197-207
"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
"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)
"Protein Frustratometer 2: a tool to localize energetic frustration in protein molecules, now with electrostatics" (2016) Parra, R.G.;Schafer, N.P.;Radusky, L.G. (...)Ferreiro, D.U. Nucleic acids research. 44(W1):W356-W360
"The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity" (2016) Pesce, A.;Bustamante, J.P.;Bidon-Chanal, A. (...)Nardini, M. FEBS Journal. 283(2):305-322
"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
"Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations" (2016) Ithuralde, R.E.; Roitberg, A.E.; Turjanski, A.G. Journal of the American Chemical Society. 138(28):8742-8751
"Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations" (2016) Ithuralde, R.E.; Roitberg, A.E.; Turjanski, A.G. Journal of the American Chemical Society. 138(28):8742-8751
"Neural correlates of expression-independent memories in the crab Neohelice" (2016) Maza, F.J.; Locatelli, F.F.; Delorenzi, A. Neurobiology of Learning and Memory. 131:61-75
"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
"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
"Communication: Isotopic effects on tunneling motions in the water trimer" (2016) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 144(6)
"Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution" (2016) Bringas, M.; Semelak, J.; Zeida, A.; Estrin, D.A. Journal of Inorganic Biochemistry. 162:102-108
"Anti-hemagglutinin antibody derived lead peptides for inhibitors of influenza virus binding" (2016) Memczak, H.;Lauster, D.;Kar, P. (...)Stöcklein, W.F.M. PLoS ONE. 11(7)
"Dynamics of dissipative self-assembly of particles interacting through oscillatory forces" (2016) Tagliazucchi, M.; Szleifer, I. Faraday Discussions. 186:399-418
"Hydrogen diffusion and trapping in nanocrystalline tungsten" (2015) Piaggi, P.M.;Bringa, E.M.;Pasianot, R.C. (...)Gonzalez-Arrabal, R. Journal of Nuclear Materials. 458:233-239
"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
"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
"WATCLUST: A tool for improving the design of drugs based on protein-water interactions" (2015) López, E.D.;Arcon, J.P.;Gauto, D.F. (...)Turjanski, A.G. Bioinformatics. 31(22):3697-3699
"The E. Coli thioredoxin folding mechanism: The key role of the C-terminal helix" (2015) Vazquez, D.S.;Sánchez, I.E.;Garrote, A. (...)Santos, J. Biochimica et Biophysica Acta - Proteins and Proteomics. 1854(2):127-137
"The E. Coli thioredoxin folding mechanism: The key role of the C-terminal helix" (2015) Vazquez, D.S.;Sánchez, I.E.;Garrote, A. (...)Santos, J. Biochimica et Biophysica Acta - Proteins and Proteomics. 1854(2):127-137
"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)
"Molecular mechanism of myoglobin autoxidation: Insights from computer simulations" (2015) Arcon, J.P.;Rosi, P.;Petruk, A.A. (...)Estrin, D.A. Journal of Physical Chemistry A. 119(5):1802-1813
"Compartmentalization of a bistable switch enables memory to cross a feedback-driven transition" (2015) Doncic, A.;Atay, O.;Valk, E. (...)Skotheim, J.M. Cell. 160(6):1182-1195
"Isotopic Preferential Solvation of I- in Low-Temperature Water Nanoclusters" (2015) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Physical Chemistry B. 119(35):11783-11790
"Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins" (2015) Semino, R.; Rodríguez, J. Journal of Physical Chemistry B. 119(14):4865-4872
"Molecular Dynamics Study of Ionic Liquids Complexation within β-Cyclodextrins" (2015) Semino, R.; Rodríguez, J. Journal of Physical Chemistry B. 119(14):4865-4872
"Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets" (2015) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 119(29):9123-9128
"Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets" (2015) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 119(29):9123-9128
"Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis" (2015) Zeida, A.;Reyes, A.M.;Lichtig, P. (...)Trujillo, M. Biochemistry. 54(49):7237-7247
"Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis" (2015) Zeida, A.;Reyes, A.M.;Lichtig, P. (...)Trujillo, M. Biochemistry. 54(49):7237-7247
"Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces" (2015) Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of the American Chemical Society. 137(33):10618-10623
"Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABAA receptor" (2015) Alvarez, L.D.; Estrin, D.A. Journal of Steroid Biochemistry and Molecular Biology. 154:159-167
"Dynamics of T-junction solution switching aimed at patch clamp experiments" (2015) Auzmendi, J.A.; Smoler, M.; Moffatt, L. PLoS ONE. 10(7)
"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
"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
"Azinphos-methyl and chlorpyrifos, alone or in a binary mixture, produce oxidative stress and lipid peroxidation in the freshwater gastropod Planorbarius corneus" (2015) Cacciatore, L.C.; Nemirovsky, S.I.; Verrengia Guerrero, N.R.; Cochón, A.C. Aquatic Toxicology. 167:12-19
"Entrance dynamics of CH4 molecules through a methane-water interface" (2015) Murina, E.L.; Pastorino, C.; Fernández-Prini, R. Chemical Physics Letters. 637:13-17
"Reactivity of inorganic sulfide species toward a heme protein model" (2015) Bieza, S.A.;Boubeta, F.;Feis, A. (...)Bari, S.E. Inorganic Chemistry. 54(2):527-533
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"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
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"Deregulation of mitochondria-shaping proteins Opa-1 and Drp-1 in manganese-induced apoptosis" (2014) Alaimo, A.;Gorojod, R.M.;Beauquis, J. (...)Kotler, M.L. PLoS ONE. 9(3)
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"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
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"Tracking the molecular evolution of calcium permeability in a nicotinic acetylcholine receptor" (2014) Lipovsek, M.;Fierro, A.;Pérez, E.G. (...)Elgoyhen, A.B. Molecular Biology and Evolution. 31(12):3250-3265
"The interrenal gland in males of the cichlid fish Cichlasoma dimerus: Relationship with stress and the establishment of social hierarchies" (2014) Morandini, L.;Honji, R.M.;Ramallo, M.R. (...)Pandolfi, M. General and Comparative Endocrinology. 195:88-98
"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
"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
"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
"Messages Do Diffuse Faster than Messengers: Reconciling Disparate Estimates of the Morphogen Bicoid Diffusion Coefficient" (2014) Sigaut, L.; Pearson, J.E.; Colman-Lerner, A.; Ponce Dawson, S. PLoS Computational Biology. 10(6)
"Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures" (2014) Semino, R.; Zaldívar, G.; Calvo, E.J.; Laria, D. Journal of Chemical Physics. 141(21)
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"QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis" (2014) Dumas, V.G.;Defelipe, L.A.;Petruk, A.A. (...)Marti, M.A. Proteins: Structure, Function and Bioinformatics. 82(6):1004-1021
"QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis" (2014) Dumas, V.G.;Defelipe, L.A.;Petruk, A.A. (...)Marti, M.A. Proteins: Structure, Function and Bioinformatics. 82(6):1004-1021
"Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework" (2014) Morzan, U.N.;Ramírez, F.F.;Oviedo, M.B. (...)Lebrero, M.C.G. Journal of Chemical Physics. 140(16)
"Sorption isotherms of water in nanopores: Relationship between hydropohobicity, adsorption pressure, and hysteresis" (2014) Factorovich, M.H.; Gonzalez Solveyra, E.; Molinero, V.; Scherlis, D.A. Journal of Physical Chemistry C. 118(29):16290-16300
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"Underlying Thermodynamics of pH-Dependent Allostery" (2014) Di Russo, N.V.; Martí, M.A.; Roitberg, A.E. Journal of Physical Chemistry B. 118(45):12818-12826
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"A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems" (2014) Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of Chemical Physics. 140(6)
"The role of protein dynamics and thermal fluctuations in regulating cytochrome c/cytochrome c oxidase electron transfer" (2014) Alvarez-Paggi, D.; Zitare, U.; Murgida, D.H. Biochimica et Biophysica Acta - Bioenergetics. 1837(7):1196-1207
"Vapor pressure of water nanodroplets" (2014) Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of the American Chemical Society. 136(12):4508-4514
"Vapor pressure of water nanodroplets" (2014) Factorovich, M.H.; Molinero, V.; Scherlis, D.A. Journal of the American Chemical Society. 136(12):4508-4514
"Atomistic simulation of soldering iron filled carbon nanotubes" (2014) Munizaga, V.;García, G.;Bringa, E. (...)Kiwi, M. Computational Materials Science. 92:457-463
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"Semiconducting single-walled carbon nanotubes on demand by polymer wrapping" (2013) Gomulya, W.;Costanzo, G.D.;De Carvalho, E.J.F. (...)Loi, M.A. Advanced Materials. 25(21):2948-2956
"Semiconducting single-walled carbon nanotubes on demand by polymer wrapping" (2013) Gomulya, W.;Costanzo, G.D.;De Carvalho, E.J.F. (...)Loi, M.A. Advanced Materials. 25(21):2948-2956
"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
"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
"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 allosteric modulation of thyroxine-binding globulin affinity is entropy driven" (2013) Petruk, A.A.; Labanda, M.S.; Álvarez, R.M.S.; Marti, M.A. Biochimica et Biophysica Acta - General Subjects. 1830(6):3570-3577
"The allosteric modulation of thyroxine-binding globulin affinity is entropy driven" (2013) Petruk, A.A.; Labanda, M.S.; Álvarez, R.M.S.; Marti, M.A. Biochimica et Biophysica Acta - General Subjects. 1830(6):3570-3577
"Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a] quinoxaline derivatives as inhibitors of the human protein kinase CK2" (2013) Guillon, J.;Le Borgne, M.;Rimbault, C. (...)Jose, J. European Journal of Medicinal Chemistry. 65:205-222
"Nuclear quantum effects on the structure and the dynamics of [H 2O]8 at low temperatures" (2013) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 139(17)
"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
"H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin" (2013) Nicoletti, F.P.;Droghetti, E.;Howes, B.D. (...)Smulevich, G. Biochimica et Biophysica Acta - Proteins and Proteomics. 1834(9):1901-1909
"H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin" (2013) Nicoletti, F.P.;Droghetti, E.;Howes, B.D. (...)Smulevich, G. Biochimica et Biophysica Acta - Proteins and Proteomics. 1834(9):1901-1909
"Effect of the protonation degree of a self-assembled monolayer on the immobilization dynamics of a [NiFe] hydrogenase" (2013) Utesch, T.;Millo, D.;Castro, M.A. (...)Mroginski, M.A. Langmuir. 29(2):673-682
"Effect of the protonation degree of a self-assembled monolayer on the immobilization dynamics of a [NiFe] hydrogenase" (2013) Utesch, T.;Millo, D.;Castro, M.A. (...)Mroginski, M.A. Langmuir. 29(2):673-682
"Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations" (2013) Morzan, U.N.; Capece, L.; Marti, M.A.; Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 81(5):863-873
"Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations" (2013) Morzan, U.N.; Capece, L.; Marti, M.A.; Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 81(5):863-873
"Conformational states of 2′-C-methylpyrimidine nucleosides in single and double nucleic acid stranded structures" (2013) Robaldo, L.;Pontiggia, R.;Di Lella, S. (...)Montserrat, J.M. Journal of Physical Chemistry B. 117(1):57-69
"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
"Host-guest molecular interactions in vanillin/amylose inclusion complexes" (2013) Rodríguez, S.D.; Bernik, D.L. Applied Spectroscopy. 67(8):884-891
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"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
"QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Fytochrome p450 of Mycobacterium tuberculosis" (2013) Dumas, V.G.;Defelipe, L.A.;Petruk, A.A. (...)Marti, M.A. Proteins: Structure, Function and Bioinformatics
"Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study" (2013) Petruk, A.A.; Vergara, A.; Estrin, D.; Merlino, A. FEBS Letters. 587(15):2393-2398
"Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study" (2013) Petruk, A.A.; Vergara, A.; Estrin, D.; Merlino, A. FEBS Letters. 587(15):2393-2398
"Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study" (2013) Petruk, A.A.; Vergara, A.; Estrin, D.; Merlino, A. FEBS Letters. 587(15):2393-2398
"Excess protons in water-acetone mixtures. II. A conductivity study" (2013) Semino, R.; Longinotti, M.P. Journal of Chemical Physics. 139(16)
"Excess protons in water-acetone mixtures. II. A conductivity study" (2013) Semino, R.; Longinotti, M.P. Journal of Chemical Physics. 139(16)
"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
"Cholesterol modulates the fusogenic activity of a membranotropic domain of the FIV glycoprotein gp36" (2013) Vitiello, G.;Fragneto, G.;Petruk, A.A. (...)D'Errico, G. Soft Matter. 9(28):6442-6456
"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
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"Assessing the accuracy of the SIRAH force field to model DNA at coarse grain level" (2013) Dans, P.D.;Darré, L.;Machado, M.R. (...)Pantano, S. 8th Brazilian Symposium on Bioinformatics, BSB 2013. 8213 LNBI:71-81
"Assessing the accuracy of the SIRAH force field to model DNA at coarse grain level" (2013) Dans, P.D.;Darré, L.;Machado, M.R. (...)Pantano, S. 8th Brazilian Symposium on Bioinformatics, BSB 2013. 8213 LNBI:71-81
"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
"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
"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
"Human adipose tissue from normal and tumoral breast regulates the behavior of mammary epithelial cells" (2013) Pistone Creydt, V.;Fletcher, S.J.;Giudice, J. (...)Calvo, J.C. Clinical and Translational Oncology. 15(2):124-131
"A quantum molecular dynamics study of aqueous solvation dynamics" (2013) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 139(16)
"Loop A Is Critical for the Functional Interaction of Two Beta vulgaris PIP Aquaporins" (2013) Jozefkowicz, C.;Rosi, P.;Sigaut, L. (...)Alleva, K. PLoS ONE. 8(3)
"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)
"Excess protons in mesoscopic water-acetone nanoclusters" (2012) Semino, R.; Martí, J.; Guàrdia, E.; Laria, D. Journal of Chemical Physics. 137(19)
"Size-controlled nanopores in lipid membranes with stabilizing electric fields" (2012) Fernández, M.L.; Risk, M.; Reigada, R.; Vernier, P.T. Biochemical and Biophysical Research Communications. 423(2):325-330
"Excess protons in water-acetone mixtures" (2012) Semino, R.; Laria, D. Journal of Chemical Physics. 136(19)
"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
"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
"System among the corticosteroids: Specificity and molecular dynamics" (2012) Brookes, J.C.;Galigniana, M.D.;Harker, A.H. (...)Vinson, G.P. Journal of the Royal Society Interface. 9(66):43-53
"System among the corticosteroids: Specificity and molecular dynamics" (2012) Brookes, J.C.;Galigniana, M.D.;Harker, A.H. (...)Vinson, G.P. Journal of the Royal Society Interface. 9(66):43-53
"Ionic liquid aqueous solutions under nanoconfinement" (2012) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry C. 116(9):5394-5400
"Complex-linear invariants of biochemical networks" (2012) Karp, R.L.;Pérez Millán, M.;Dasgupta, T. (...)Gunawardena, J. Journal of Theoretical Biology. 311:130-138
"Batch and dynamic biosorption of basic dyes from binary solutions by alkaline-treated cypress cone chips" (2012) Fernandez, M.E.; Nunell, G.V.; Bonelli, P.R.; Cukierman, A.L. Bioresource Technology. 106:55-62
"From nuclei to nuclear pasta" (2012) Dorso, C.O.; Giménez Molinelli, P.A.; López, J.A. Neutron Star Crust:151-170
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"BUHO: A MATLAB Script for the Study of Stress Granules and Processing Bodies by High-Throughput Image Analysis" (2012) Perez-Pepe, M.;Slomiansky, V.;Loschi, M. (...)Boccaccio, G.L. PLoS ONE. 7(12)
"New insight into the electrochemical desorption of alkanethiol SAMs on gold" (2012) Pensa, E.;Vericat, C.;Grumelli, D. (...)Méndez De Leo, L.P. Physical Chemistry Chemical Physics. 14(35):12355-12367
"Molecular basis of the mechanism of thiol oxidation by hydrogen peroxide in aqueous solution: Challenging the S N2 paradigm" (2012) Zeida, A.;Babbush, R.;González Lebrero, M.C. (...)Estrin, D.A. Chemical Research in Toxicology. 25(3):741-746
"Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei" (2012) Aucar, I.A.; Gómez, S.S.; De Azúa, M.C.R.; Giribet, C.G. Journal of Chemical Physics. 136(20)
"Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores" (2012) De La Llave, E.; Molinero, V.; Scherlis, D.A. Journal of Physical Chemistry C. 116(2):1833-1840
"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
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"Confocal fluorescence anisotropy and FRAP imaging of α-synuclein amyloid aggregates in living cells" (2011) Roberti, M.J.; Jovin, T.M.; Jares-Erijman, E. PLoS ONE. 6(8)
"Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations" (2011) Boron, I.;Russo, R.;Boechi, L. (...)Nadra, A.D. IUBMB Life. 63(3):206-213
"When galectins recognize glycans: From biochemistry to physiology and back again" (2011) Di Lella, S.;Sundblad, V.;Cerliani, J.P. (...)Rabinovich, G.A. Biochemistry. 50(37):7842-7857
"Excited state kinetics in crystalline solids: Self-quenching in nanocrystals of 4,4′-disubstituted benzophenone triplets occurs by a reductive quenching mechanism" (2011) Kuzmanich, G.;Simoncelli, S.;Gard, M.N. (...)Garcia-Garibay, M.A. Journal of the American Chemical Society. 133(43):17296-17306
"Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model." (2011) Constantin, J.G.;Fris, A.R.;Appignanesi, G. (...)Corti, H. The European physical journal. E, Soft matter. 34(11):126
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"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
"The peculiar heme pocket of the 2/2 hemoglobin of cold-adapted Pseudoalteromonas haloplanktis TAC125" (2011) Howes, B.D.;Giordano, D.;Boechi, L. (...)Smulevich, G. Journal of Biological Inorganic Chemistry. 16(2):299-311
"The peculiar heme pocket of the 2/2 hemoglobin of cold-adapted Pseudoalteromonas haloplanktis TAC125" (2011) Howes, B.D.;Giordano, D.;Boechi, L. (...)Smulevich, G. Journal of Biological Inorganic Chemistry. 16(2):299-311
"Mechanical properties of organelles driven by microtubule-dependent molecular motors in living cells" (2011) Bruno, L.;Salierno, M.;Wetzler, D.E. (...)Levi, V. PLoS ONE. 6(4)
"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
"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
"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
"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
"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
"Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration" (2011) Moreno, D.M.;Martí, M.A.;De Biase, P.M. (...)Boechi, L. Archives of Biochemistry and Biophysics. 507(2):304-309
"Reconsolidation or extinction: Transcription factor switch in the determination of memory course after retrieval" (2011) de la Fuente, V.; Freudenthal, R.; Romano, A. Journal of Neuroscience. 31(15):5562-5573
"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
"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
"Ligand migration in methanosarcina acetivorans protoglobin: Effects of ligand binding and dimeric assembly" (2011) Forti, F.;Boechi, L.;Bikiel, D. (...)Luque, F.J. Journal of Physical Chemistry B. 115(46):13771-13780
"Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" (2011) Gelman Constantin, J.;Rodriguez Fris, A.;Appignanesi, G. (...)Corti, H. European Physical Journal E. 34(11)
"Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model" (2011) Gelman Constantin, J.;Rodriguez Fris, A.;Appignanesi, G. (...)Corti, H. European Physical Journal E. 34(11)
"Liquid methanol confined within functionalized silica nanopores. 2. Solvation dynamics of coumarin 153" (2011) Elola, M.D.; Rodriguez, J.; Laria, D. Journal of Physical Chemistry B. 115(44):12859-12867
"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
"Electron transfer dynamics of Rhodothermus marinus caa 3 cytochrome c domains on biomimetic films" (2011) Molinas, M.F.;De Candia, A.;Szajnman, S.H. (...)Murgida, D.H. Physical Chemistry Chemical Physics. 13(40):18088-18098
"Structural model for p75 NTR-TrkA intracellular domain interaction: A combined FRET and bioinformatics study" (2011) Iacaruso, M.F.;Galli, S.;Martí, M. (...)Pietrasanta, L.I. Journal of Molecular Biology. 414(5):681-698
"Structural model for p75 NTR-TrkA intracellular domain interaction: A combined FRET and bioinformatics study" (2011) Iacaruso, M.F.;Galli, S.;Martí, M. (...)Pietrasanta, L.I. Journal of Molecular Biology. 414(5):681-698
"Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective" (2011) Longinotti, M.P.; Carignano, M.A.; Szleifer, I.; Corti, H.R. Journal of Chemical Physics. 134(24)
"Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective" (2011) Longinotti, M.P.; Carignano, M.A.; Szleifer, I.; Corti, H.R. Journal of Chemical Physics. 134(24)
"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. (...)Smulevich, G. Journal of the American Chemical Society. 133(51):20970-20980
"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. (...)Smulevich, G. Journal of the American Chemical Society. 133(51):20970-20980
"Structure and electroporation of lipid bilayers: A molecular dynamics study" (2011) Reigada, R.; Fernandez, M.L. 2011 30th URSI General Assembly and Scientific Symposium, URSIGASS 2011
"Aqueous electrolytes confined within functionalized silica nanopores" (2011) Videla, P.E.;Sala, J.;Mart, J. (...)Laria, D. Journal of Chemical Physics. 135(10)
"Aqueous electrolytes confined within functionalized silica nanopores" (2011) Videla, P.E.;Sala, J.;Mart, J. (...)Laria, D. Journal of Chemical Physics. 135(10)
"P38γ activation triggers dynamical changes in allosteric docking sites" (2011) Rodriguez Limardo, R.G.;Ferreiro, D.N.;Roitberg, A.E. (...)Turjanski, A.G. Biochemistry. 50(8):1384-1395
"P38γ activation triggers dynamical changes in allosteric docking sites" (2011) Rodriguez Limardo, R.G.;Ferreiro, D.N.;Roitberg, A.E. (...)Turjanski, A.G. Biochemistry. 50(8):1384-1395
"Sulfide binding properties of truncated hemoglobins" (2010) Nicoletti, F.P.;Comandini, A.;Bonamore, A. (...)Boffi, A. Biochemistry. 49(10):2269-2278
"Sulfide binding properties of truncated hemoglobins" (2010) Nicoletti, F.P.;Comandini, A.;Bonamore, A. (...)Boffi, A. Biochemistry. 49(10):2269-2278
"Copper-transfer mechanism from the human chaperone Atox1 to a metal-binding domain of wilson disease protein" (2010) Rodriguez-Granillo, A.; Crespo, A.; Estrin, D.A.; Wittung-Stafshede, P. Journal of Physical Chemistry B. 114(10):3698-3706
"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 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
"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)
"Structural and kinetic molecular dynamics study of electroporation in cholesterol-containing bilayers" (2010) Fernández, M.L.; Marshall, G.; Sagués, F.; Reigada, R. Journal of Physical Chemistry B. 114(20):6855-6865
"The effect of active-site isoleucine to alanine mutation on the DHFR catalyzed hydride-transfer" (2010) Stojković, V.;Perissinotti, L.L.;Lee, J. (...)Kohen, A. Chemical Communications. 46(47):8974-8976
"Structure and dynamics of liquid methanol confined within functionalized silica nanopores" (2010) Elola, M.D.; Rodriguez, J.; Laria, D. Journal of Chemical Physics. 133(15)
"The carboxy terminal domain of RNA polymerase II and alternative splicing" (2010) Muñoz, M.J.; de la Mata, M.; Kornblihtt, A.R. Trends in Biochemical Sciences. 35(9):497-504
"Water filling of hydrophilic nanopores" (2010) De La Llave, E.; Molinero, V.; Scherlis, D.A. Journal of Chemical Physics. 133(3)
"Visualizing and controlling vibrational wave packets of single molecules" (2010) Brinks, D.;Stefani, F.D.;Kulzer, F. (...)Van Hulst, N.F. Nature. 465(7300):905-908
"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
"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
"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
"Structural transitions and dipole moment of water clusters (H 2 O) n=4-100" (2010) Gelman-Constantin, J.;Carignano, M.A.;Szleifer, I. (...)Corti, H.R. Journal of Chemical Physics. 133(2)
"Structural transitions and dipole moment of water clusters (H 2 O) n=4-100" (2010) Gelman-Constantin, J.;Carignano, M.A.;Szleifer, I. (...)Corti, H.R. Journal of Chemical Physics. 133(2)
"Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case" (2010) Boechi, L.;Mañez, P.A.;Javier Luque, F. (...)Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 78(4):962-970
"Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case" (2010) Boechi, L.;Mañez, P.A.;Javier Luque, F. (...)Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 78(4):962-970
"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. (...)Salgueiro, C.A. Journal of Physical Chemistry B. 114(34):11251-11260
"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
"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
"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
"Molecular basis of coupled protein and electron transfer dynamics of cytochrome c in biomimetic complexes" (2010) Alvarez-Paggi, D.;Martín, D.F.;Debiase, P.M. (...)Murgida, D.H. Journal of the American Chemical Society. 132(16):5769-5778
"Molecular basis of coupled protein and electron transfer dynamics of cytochrome c in biomimetic complexes" (2010) Alvarez-Paggi, D.;Martín, D.F.;Debiase, P.M. (...)Murgida, D.H. Journal of the American Chemical Society. 132(16):5769-5778
"Thermal fluctuations determine the electron-transfer rates of cytochrome c in electrostatic and covalent complexes" (2010) Ly, H.K.;Marti, M.A.;Martin, D.F. (...)Murgida, D.H. ChemPhysChem. 11(6):1225-1235
"Thermal fluctuations determine the electron-transfer rates of cytochrome c in electrostatic and covalent complexes" (2010) Ly, H.K.;Marti, M.A.;Martin, D.F. (...)Murgida, D.H. ChemPhysChem. 11(6):1225-1235
"Confined Polar Mixtures within Cylindrical Nanocavities" (2010) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 114(23):7900-7908
"Heme pocket structural properties of a bacterial truncated hemoglobin from thermobifida fusca" (2010) Droghetti, E.;Nicoletti, F.P.;Bonamore, A. (...)Feis, A. Biochemistry. 49(49):10394-10402
"Heme pocket structural properties of a bacterial truncated hemoglobin from thermobifida fusca" (2010) Droghetti, E.;Nicoletti, F.P.;Bonamore, A. (...)Feis, A. Biochemistry. 49(49):10394-10402
"Dissociation free energy profiles for water and methanol on TiO2 surfaces" (2010) Sánchez, V.M.; Cojulun, J.A.; Scherlis, D.A. Journal of Physical Chemistry C. 114(26):11522-11526
"Dynein and kinesin regulate stress-granule and P-body dynamics" (2009) Loschi, M.; Leishman, C.C.; Berardone, N.; Boccacio, G.L. Journal of Cell Science. 122(21):3973-3982
"Building up nanotubes: Docking of "Janus" cyclodextrins in solution" (2009) Rodriguez, J.; Semino, R.; Laria, D. Journal of Physical Chemistry B. 113(5):1241-1244
"Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes" (2009) Paggi, D.A.;Martín, D.F.;Kranich, A. (...)Murgida, D.H. Electrochimica Acta. 54(22):4963-4970
"Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes" (2009) Paggi, D.A.;Martín, D.F.;Kranich, A. (...)Murgida, D.H. Electrochimica Acta. 54(22):4963-4970
"Erratum: The yeast endocytic protein Epsin 2 functions in a cell-division signaling pathway (Journal of Cell Science vol. 122 (2453-2463))" (2009) Mukherjee, D.;Coon, B.G.;Edwards III, D.F. (...)Aguilar, R.C. Journal of Cell Science. 122(14)
"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
"First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent" (2009) Sánchez, V.M.; Sued, M.; Scherlis, D.A. Journal of Chemical Physics. 131(17)
"Coaxial cross-diffusion through carbon nantoubes" (2009) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 113(45):14844-14848
"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
"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
"Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy" (2009) Gauto, D.F.;Di Lella, S.;Guardia, C.M.A. (...)Martí, M.A. Journal of Physical Chemistry B. 113(25):8717-8724
"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
"Critical role of the solvent environment in galectin-1 binding to the disaccharide lactose" (2009) Di Lella, S.;Ma, L.;Díaz Ricci, J.C. (...)Álvarez, R.M.S. Biochemistry. 48(4):786-791
"Critical role of the solvent environment in galectin-1 binding to the disaccharide lactose" (2009) Di Lella, S.;Ma, L.;Díaz Ricci, J.C. (...)Álvarez, R.M.S. Biochemistry. 48(4):786-791
"pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4" (2009) Swails, J.M.;Meng, Y.;Walker, F.A. (...)Roitberg, A.E. Journal of Physical Chemistry B. 113(4):1192-1201
"Structural and dynamical surface properties of phosphatidylethanolamine containing membranes" (2009) Bouchet, A.M.;Frías, M.A.;Lairion, F. (...)Disalvo, E.A. Biochimica et Biophysica Acta - Biomembranes. 1788(5):918-925
"Polar mixtures under nanoconfinement" (2009) Rodriguez, J.; Elola, M.D.; Laria, D. Journal of Physical Chemistry B. 113(38):12744-12749
"Molecular basis for the electric field modulation of cytochrome c structure and function" (2009) De Biase, P.M.;Paggi, D.A.;Doctorovich, F. (...)Marti, M.A. Journal of the American Chemical Society. 131(44):16248-16256
"Molecular basis for the electric field modulation of cytochrome c structure and function" (2009) De Biase, P.M.;Paggi, D.A.;Doctorovich, F. (...)Marti, M.A. Journal of the American Chemical Society. 131(44):16248-16256
"The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76" (2008) Pierdominici-Sottile, G.; Martí, M.A.; Palma, J. Chemical Physics Letters. 456(4-6):243-246
"Expansion dynamics of Lennard-Jones systems" (2008) Ison, M.J.; Gulminelli, F.; Dorso, C.O. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 77(3)
"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
"Hemisuccinate of 21-hydroxy-6,19-epoxyprogesterone: A tissue-specific modulator of the glucocorticoid receptor" (2008) Álvarez, L.D.;Martí, M.A.;Veleiro, A.S. (...)Burton, G. ChemMedChem. 3(12):1869-1877
"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
"Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O" (2008) Boechi, L.;Martí, M.A.;Milani, M. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 73(2):372-379
"Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O" (2008) Boechi, L.;Martí, M.A.;Milani, M. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 73(2):372-379
"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
"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
"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
"Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within β-cyclodextrins" (2008) Rodriguez, J.; Martí, J.; Guardia, E.; Laria, D. Journal of Physical Chemistry B. 112(30):8990-8998
"Gated electron transfer of Yeast Iso-1 cytochrome c on self-assembled monolayer-coated electrodes" (2008) Feng, J.-J.;Murgida, D.H.;Kuhlmann, U. (...)Weidinger, I.M. Journal of Physical Chemistry B. 112(47):15202-15211
"Is ammonia a better solvent than water for contact ion Pairs?" (2008) Sciaini, G.; Marceca, E.; Fernández-Prini, R. Journal of Physical Chemistry B. 112(38):11990-11995
"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
"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
"Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties" (2008) Pomata, M.H.H.; Laria, D.; Skaf, M.S.; Elola, M.D. Journal of Chemical Physics. 129(24)
"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
"Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I- and K+ I- contact ion pair dissolved in supercritical ammonia" (2007) Sciaini, G.; Fernández-Prini, R.; Estrin, D.A.; Marceca, E. Journal of Chemical Physics. 126(17)
"Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy" (2007) Lella, S.D.;Martí, M.A.;Álvarez, R.M.S. (...)Díaz Ricci, J.C. Journal of Physical Chemistry B. 111(25):7360-7366
"Glucocorticoids in the regulation of transcription factors that control cytokine synthesis" (2007) Liberman, A.C.; Druker, J.; Perone, M.J.; Arzt, E. Cytokine and Growth Factor Reviews. 18(1-2):45-56
"Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine" (2007) Suardíaz, R.;Pérez, C.;García de la Vega, J.M. (...)Contreras, R.H. Chemical Physics Letters. 442(1-3):119-123
"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
"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
"Volume changes at macro- and nano-scale in epoxy resins studied by PALS and PVT experimental techniques" (2007) Somoza, A.;Salgueiro, W.;Goyanes, S. (...)Mondragón, I. Radiation Physics and Chemistry. 76(2):118-122
"Protons in non-ionic aqueous reverse micelles" (2007) Rodriguez, J.; Martí, J.; Guàrdia, E.; Laria, D. Journal of Physical Chemistry B. 111(17):4432-4439
"Surface behavior of N-dodecylimidazole at air/water interfaces" (2007) Rodriguez, J.; Laria, D. Journal of Physical Chemistry C. 111(2):908-915
"Covalent bond indices and ionicities from similarity measures" (2007) Alcoba, D.R.; Bochicchio, R.C.; Lain, L.; Torre, A. Chemical Physics Letters. 442(1-3):157-163
"Extended Gibbs ensembles with flow" (2007) Ison, M.J.; Gulminelli, F.; Dorso, C.O. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 76(5)
"Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage" (2007) Clavero, E.; Rodriguez, J.; Laria, D. Journal of Chemical Physics. 127(12)
"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
"Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters" (2007) Galvagno, M.; Laria, D.; Rodriguez, J. Journal of Molecular Liquids. 136(3):317-322
"Structural and dynamical characteristics of mesoscopic H+[H2O]n clusters" (2007) Galvagno, M.; Laria, D.; Rodriguez, J. Journal of Molecular Liquids. 136(3):317-322
"Many-electron model for multiple ionization in atomic collisions" (2007) Archubi, C.D.; Montanari, C.C.; Miraglia, J.E. Journal of Physics B: Atomic, Molecular and Optical Physics. 40(5):943-954
"Prediction of structures and related properties of silicon clusters" (2007) Ferraro, M.B. Journal of Computational Methods in Sciences and Engineering. 7(3-4):195-217
"Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions" (2006) Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. Chemical Physics Letters. 426(4-6):426-430
"Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions" (2006) Guàrdia, E.; Laria, D.; Martí, J. Journal of Physical Chemistry B. 110(12):6332-6338
"Naturally-occurring cyclopeptides: Structures and bioactivity" (2006) Pomilio, A.B.; Battista, M.E.; Vitale, A.A. Current Organic Chemistry. 10(16):2075-2121
"Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties" (2006) Zaccari, D.G.; De Azúa, M.C.R.; Melo, J.I.; Giribet, C.G. Journal of Chemical Physics. 124(5)
"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
"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
"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
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