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Thermodynamics
275
"Fine Tuning of Functional Features of the Cu A Site by Loop-Directed Mutagenesis" (2019) Zitare, U.A.;Szuster, J.;Santalla, M.C. (...)Murgida, D.H. Inorganic Chemistry. 58(3):2149-2157
"Fine Tuning of Functional Features of the Cu A Site by Loop-Directed Mutagenesis" (2019) Zitare, U.A.;Szuster, J.;Santalla, M.C. (...)Murgida, D.H. Inorganic Chemistry. 58(3):2149-2157
"Frustration, function and folding" (2018) Ferreiro, D.U.; Komives, E.A.; Wolynes, P.G. Current Opinion in Structural Biology. 48:68-73
"Frustration, function and folding" (2018) Ferreiro, D.U.; Komives, E.A.; Wolynes, P.G. Current Opinion in Structural Biology. 48:68-73
"Microenvironmental influence on microtumour infiltration patterns: 3D-mathematical modelling supported by: In vitro studies" (2018) Luján, E.;Soto, D.;Rosito, M.S. (...)Suárez, C. Integrative Biology (United Kingdom). 10(5):325-334
"Quantum work for sudden quenches in Gaussian random Hamiltonians" (2018) Arrais, E.G.;Wisniacki, D.A.;Céleri, L.C. (...)Toscano, F. Physical Review E. 98(1)
"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
"Reconciliation of quantum local master equations with thermodynamics" (2018) De Chiara, G.;Landi, G.;Hewgill, A. (...)Antezza, M. New Journal of Physics. 20(11)
"Structure, electrocatalysis and dynamics of immobilized cytochrome PccH and its microperoxidase" (2017) Silveira, C.M.;Castro, M.A.;Dantas, J.M. (...)Todorovic, S. Physical Chemistry Chemical Physics. 19(13):8908-8918
"Structure, electrocatalysis and dynamics of immobilized cytochrome PccH and its microperoxidase" (2017) Silveira, C.M.;Castro, M.A.;Dantas, J.M. (...)Todorovic, S. Physical Chemistry Chemical Physics. 19(13):8908-8918
"Fundamental limits for cooling of linear quantum refrigerators" (2017) Freitas, N.; Paz, J.P. Physical Review E. 95(1)
"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
"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
"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
"Quantum-to-classical transition in the work distribution for chaotic systems" (2017) García-Mata, I.; Roncaglia, A.J.; Wisniacki, D.A. Physical Review E. 95(5)
"Using a quantum work meter to test non-equilibrium fluctuation theorems" (2017) Cerisola, F.;Margalit, Y.;MacHluf, S. (...)Folman, R. Nature Communications. 8(1)
"Using a quantum work meter to test non-equilibrium fluctuation theorems" (2017) Cerisola, F.;Margalit, Y.;MacHluf, S. (...)Folman, R. Nature Communications. 8(1)
"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
"Macroalgae of Iridaea cordata as an efficient biosorbent to remove hazardous cationic dyes from aqueous solutions" (2017) Escudero, L.B.; Smichowski, P.N.; Dotto, G.L. Water Science and Technology. 76(12):3379-3391
"Macroalgae of Iridaea cordata as an efficient biosorbent to remove hazardous cationic dyes from aqueous solutions" (2017) Escudero, L.B.; Smichowski, P.N.; Dotto, G.L. Water Science and Technology. 76(12):3379-3391
"Macroalgae of Iridaea cordata as an efficient biosorbent to remove hazardous cationic dyes from aqueous solutions" (2017) Escudero, L.B.; Smichowski, P.N.; Dotto, G.L. Water Science and Technology. 76(12):3379-3391
"Multifunctional Cytochrome c: Learning New Tricks from an Old Dog" (2017) Alvarez-Paggi, D.;Hannibal, L.;Castro, M.A. (...)Murgida, D.H. Chemical Reviews. 117(21):13382-13460
"Multifunctional Cytochrome c: Learning New Tricks from an Old Dog" (2017) Alvarez-Paggi, D.;Hannibal, L.;Castro, M.A. (...)Murgida, D.H. Chemical Reviews. 117(21):13382-13460
"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
"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
"Quantum work and the thermodynamic cost of quantum measurements" (2016) Deffner, S.; Paz, J.P.; Zurek, W.H. Physical Review E. 94(1)
"Transnitrosylation products of the dipeptide cysteinyl-cysteine: An examination by tandem mass spectrometry and density functional theory" (2016) Butler, M.; Michael Siu, K.W.; Hopkinson, A.C. Physical Chemistry Chemical Physics. 18(8):6047-6052
"Transnitrosylation products of the dipeptide cysteinyl-cysteine: An examination by tandem mass spectrometry and density functional theory" (2016) Butler, M.; Michael Siu, K.W.; Hopkinson, A.C. Physical Chemistry Chemical Physics. 18(8):6047-6052
"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
"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
"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
"Troublesome aspects of the Renyi-MaxEnt treatment" (2016) Plastino, A.; Rocca, M.C.; Pennini, F. Physical Review E. 94(1)
"Aerosol properties and meteorological conditions in the city of Buenos Aires, Argentina, during the resuspension of volcanic ash from the Puyehue-Cordón Caulle eruption" (2016) Ulke, A.G.; Brizuela, M.M.T.; Raga, G.B.; Baumgardner, D. Natural Hazards and Earth System Sciences. 16(9):2159-2175
"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
"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
"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
"Dynamics of dissipative self-assembly of particles interacting through oscillatory forces" (2016) Tagliazucchi, M.; Szleifer, I. Faraday Discussions. 186:399-418
"Dynamics of dissipative self-assembly of particles interacting through oscillatory forces" (2016) Tagliazucchi, M.; Szleifer, I. Faraday Discussions. 186:399-418
"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
"Stability, redox parameters and electrocatalytic activity of a cytochrome domain from a new subfamily" (2015) Molinas, M.F.; Benavides, L.; Castro, M.A.; Murgida, D.H. Bioelectrochemistry. 105:25-33
"Stability, redox parameters and electrocatalytic activity of a cytochrome domain from a new subfamily" (2015) Molinas, M.F.; Benavides, L.; Castro, M.A.; Murgida, D.H. Bioelectrochemistry. 105:25-33
"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
"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
"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
"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
"Impact of hydroxypropylmethylcellulose on whey protein concentrate spread film at the air-water interface: Structural and surface dilatational characteristics" (2015) Pérez, O.E.; Carrera Sánchez, C.; Pilosof, A.M.R.; Rodríguez Patino, J.M. Colloids and Surfaces A: Physicochemical and Engineering Aspects. 465:1-10
"Chiral power change upon photoisomerization in twisted nematic liquid crystals" (2015) Simoncelli, S.; Aramendía, P.F. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142:94-100
"Chiral power change upon photoisomerization in twisted nematic liquid crystals" (2015) Simoncelli, S.; Aramendía, P.F. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142:94-100
"Heat transport through ion crystals" (2015) Freitas, N.; Martinez, E.A.; Paz, J.P. Physica Scripta. 91(1)
"Measuring work and heat in ultracold quantum gases" (2015) De Chiara, G.; Roncaglia, A.J.; Paz, J.P. New Journal of Physics. 17
"Efficient calculation of enzyme reaction free energy profiles using a hybrid differential relaxation algorithm: Application to mycobacterial zinc hydrolases" (2015) Romero, J.M.;Martin, M.;Ramirez, C.L. (...)Karabencheva-Christova T. Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, 2015. 100:33-65
"Efficient calculation of enzyme reaction free energy profiles using a hybrid differential relaxation algorithm: Application to mycobacterial zinc hydrolases" (2015) Romero, J.M.;Martin, M.;Ramirez, C.L. (...)Karabencheva-Christova T. Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, 2015. 100:33-65
"Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite" (2015) Cuevasanta, E.;Zeida, A.;Carballal, S. (...)Alvarez, B. Free Radical Biology and Medicine. 80:93-100
"Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite" (2015) Cuevasanta, E.;Zeida, A.;Carballal, S. (...)Alvarez, B. Free Radical Biology and Medicine. 80:93-100
"Thiol redox biochemistry: Insights from computer simulations" (2014) Zeida, A.;Guardia, C.M.;Lichtig, P. (...)Estrin, D.A. Biophysical Reviews. 6(1):27-46
"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
"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
"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
"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
"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
"Frustration in biomolecules" (2014) Ferreiro, D.U.; Komives, E.A.; Wolynes, P.G. Quarterly Reviews of Biophysics. 47(4):285-363
"Frustration in biomolecules" (2014) Ferreiro, D.U.; Komives, E.A.; Wolynes, P.G. Quarterly Reviews of Biophysics. 47(4):285-363
"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)
"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
"Ionic liquids as solvents for liquid scintillation technology. Čerenkov counting with 1-Butyl-3-Methylimidazolium Chloride" (2014) Mirenda, M.; Rodrigues, D.; Arenillas, P.; Gutkowski, K. Radiation Physics and Chemistry. 98:98-102
"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
"Laser-induced plasma characterization using line profile analysis of chromium neutral atom and ion transitions" (2013) Díaz Pace, D.M. Journal of Quantitative Spectroscopy and Radiative Transfer. 129:254-262
"Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis" (2013) Lobayan, R.M.; Schmit, M.C.P.; Jubert, A.H.; Vitale, A. Journal of Molecular Modeling. 19(3):1109-1123
"Dynamics and thermodynamics of linear quantum open systems" (2013) Martinez, E.A.; Paz, J.P. Physical Review Letters. 110(13)
"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
"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
"Bayesian Approach to Model CD137 Signaling in Human M. tuberculosis In Vitro Responses" (2013) Fernández Do Porto, D.A.;Auzmendi, J.;Peña, D. (...)Moffatt, L. PLoS ONE. 8(2)
"Bayesian Approach to Model CD137 Signaling in Human M. tuberculosis In Vitro Responses" (2013) Fernández Do Porto, D.A.;Auzmendi, J.;Peña, D. (...)Moffatt, L. PLoS ONE. 8(2)
"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
"Detecting repetitions and periodicities in proteins by tiling the structural space" (2013) Parra, R.G.;Espada, R.;Sánchez, I.E. (...)Ferreiro, D.U. Journal of Physical Chemistry B. 117(42):12887-12897
"Detecting repetitions and periodicities in proteins by tiling the structural space" (2013) Parra, R.G.;Espada, R.;Sánchez, I.E. (...)Ferreiro, D.U. Journal of Physical Chemistry B. 117(42):12887-12897
"Complementarity relation for irreversible processes near steady states" (2013) Santini, E.S.; Carusela, M.F.; Izquierdo, E.D. Physica A: Statistical Mechanics and its Applications. 392(20):4856-4867
"Complementarity relation for irreversible processes near steady states" (2013) Santini, E.S.; Carusela, M.F.; Izquierdo, E.D. Physica A: Statistical Mechanics and its Applications. 392(20):4856-4867
"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
"Reactivity of iron(II)-bound nitrosyl hydride (HNO, nitroxyl) in aqueous solution" (2013) Montenegro, A.C.; Bari, S.E.; Olabe, J.A. Journal of Inorganic Biochemistry. 118:108-114
"Eosin y triplet state as a probe of spatial heterogeneity in microcrystalline cellulose" (2012) Rodríguez, H.B.;Román, E.S.;Duarte, P. (...)Vieira Ferreira, L.F. Photochemistry and Photobiology. 88(4):831-839
"Eosin y triplet state as a probe of spatial heterogeneity in microcrystalline cellulose" (2012) Rodríguez, H.B.;Román, E.S.;Duarte, P. (...)Vieira Ferreira, L.F. Photochemistry and Photobiology. 88(4):831-839
"The crystal structure of the MAP kinase LmaMPK10 from leishmania major reveals parasite-specific features and regulatory mechanisms" (2012) Horjales, S.;Schmidt-Arras, D.;Limardo, R.R. (...)Buschiazzo, A. Structure. 20(10):1649-1660
"Photoisomerization of alfa calcidol by a sensitized quantum chain reaction" (2012) Estruch, G.A.; Aramendía, P.F. Photochemistry and Photobiology. 88(4):769-773
"Photoisomerization of alfa calcidol by a sensitized quantum chain reaction" (2012) Estruch, G.A.; Aramendía, P.F. Photochemistry and Photobiology. 88(4):769-773
"Effect of trehalose on the interaction of Alzheimer's Aβ-peptide and anionic lipid monolayers" (2011) Izmitli, A.;Schebor, C.;McGovern, M.P. (...)De Pablo, J.J. Biochimica et Biophysica Acta - Biomembranes. 1808(1):26-33
"On the role of frustration in the energy landscapes of allosteric proteins" (2011) Ferreiro, D.U.; Hegler, J.A.; Komives, E.A.; Wolynes, P.G. Proceedings of the National Academy of Sciences of the United States of America. 108(9):3499-3503
"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
"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
"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
"Thermodynamics of sodium dodecyl sulfate (SDS) micellization: An undergraduate laboratory experiment" (2011) Marcolongo, J.P.; Mirenda, M. Journal of Chemical Education. 88(5):629-633
"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)
"Inclusion complex of 2-chlorobenzophenone with cyclomaltoheptaose (β-cyclodextrin): Temperature, solvent effects and molecular modeling" (2011) Sancho, M.I.; Gasull, E.; Blanco, S.E.; Castro, E.A. Carbohydrate Research. 346(13):1978-1984
"Kinetic recognition of the retinoblastoma tumor suppressor by a specific protein target" (2011) Chemes, L.B.; Sánchez, I.E.; De Prat-Gay, G. Journal of Molecular Biology. 412(2):267-284
"1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?" (2011) Cormanich, R.A.;Moreira, M.A.;Freitas, M.P. (...)Tormena, C.F. Magnetic Resonance in Chemistry. 49(12):763-767
"1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?" (2011) Cormanich, R.A.;Moreira, M.A.;Freitas, M.P. (...)Tormena, C.F. Magnetic Resonance in Chemistry. 49(12):763-767
"Prediction of native-state hydrogen exchange from perfectly funneled energy landscapes" (2011) Craig, P.O.;Lätzer, J.;Weinkam, P. (...)Wolynes, P.G. Journal of the American Chemical Society. 133(43):17463-17472
"Mutational analysis of kinetic partitioning in protein folding and protein-DNA binding" (2011) Sánchez, I.E.; Ferreiro, D.U.; De Prat Gay, G. Protein Engineering, Design and Selection. 24(1-2):179-184
"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
"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
"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
"Copper, zinc, cadmium and lead biosorption by Gymnogongrus torulosus. Thermodynamics and kinetics studies" (2010) Areco, M.M.; Dos Santos Afonso, M. Colloids and Surfaces B: Biointerfaces. 81(2):620-628
"Copper, zinc, cadmium and lead biosorption by Gymnogongrus torulosus. Thermodynamics and kinetics studies" (2010) Areco, M.M.; Dos Santos Afonso, M. Colloids and Surfaces B: Biointerfaces. 81(2):620-628
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