Producción Científica

2018

  • G.L. Borosky, "Computational study on the role of residue Arg166 in alkaline phosphatases", Arkivoc 2018, ii, 114-121.

2017

  • E.N. Millán, C.J. Ruestes, N. Wolovick, E.M. Bringa, "Boosting Materials Science Simulations by High Performance Computing", ENIEF 2017.
  • F.L. Carrasco, O.A. Reula, "Novel scheme for simulating the force-free equations: Boundary conditions and the evolution of solutions towards stationarity", Phys. Rev. D 96, 063006 (2017).
  • J. Klug, D. Masone, M.G. Del Pópolo, "Molecular-level insight into the binding of arginine to a zwitterionic Langmuir monolayer", RSC Advances, (2017), 7, 30862-30869.
  • J. Grossi, J.J. Kohanoff, N.J. English, E.M. Bringa, M.G. Del Pópolo, "On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid", J. Phys. Chem. B, 2017, 121, 6436-6441.
  • V.V. Galassi, M.G. Del Pópolo, T.M. Fischer, N. Wilke, "A Molecular Explanation for the Abnormal Flux of Material Into a Hot Spot in Ester Monolayers", J. Phys. Chem. B, 2017, 121, 5621-5632.
  • G.L. Borosky, "Quantum mechanical study on the catalytic mechanism of alkaline phosphatases", Journal of Chemical Information and Modeling 2017, 57, 540-549.
  • G.L. Borosky, K.K. Laali, "A computational study of SF5-substituted carbocations", Journal of Fluorine Chemistry 2017, 197, 118-133.
  • L.F. Gutiérrez Marcantoni, J. Tamagno, S. Elaskar, "rhoCentralRfFoam: An OpenFOAM solver for high speed chemically active flows – Simulation of planar detonations –", Computer Physics Communications, Volume 219, 2017, Pages 209-222.
  • L.F. Gutiérrez Marcantoni, J. Tamagno, S. Elaskar, "Two-dimensional numerical simulations of detonation cellular structures in H2O2Ar mixtures with OpenFOAM®", International Journal of Hydrogen Energy, Volume 42, Issue 41, 2017, Pages 26102-26113.
  • L.M. Farigliano, S.A. Paz, E.P.M. Leiva, M.A. Villarreal, "Coalescence of Nanoclusters Analyzed by Well-Tempered Metadynamics. Comparison with Straightforward Molecular Dynamics", J. Chem. Theory Comput., 2017, 13 (8), pp 3874–3880.
  • G. Lener, M. Otero, D.E. Barraco, E.P.M. Leiva, "Energetics of silica lithiation and its applications to lithium ion batteries", Electrochimica Acta, In press, accepted manuscript, Available online 8 November 2017.
  • J.M. Montes de Oca, C.A. Menéndez, S.R. Accordino, D.C. Malaspina, G.A. Appignanesi, "Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature", European Physical Journal E 40, 78 (2017).
  • C. A. Menéndez, B. Biscussi, S. Accordino, A. P. Murray, D. C. Gerbino and G. A. Appignanesi, "Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives:  Effective agents against acetylcholinesterase", Bioorganic Chemistry 75, 201–209 (2017).
  • S.R. Ribone, M.A. Quevedo, "Structural basis for the potent inhibition of the HIV integrase-LEDGF/p75 protein-protein interaction", Journal of Molecular Graphics and Modeling, (2017), 75, 189-198.
  • M.J. Ferronato, E.N. Alonso, M.E. Fermento, N.A. Gandini, M.A. Quevedo, J. Arévalo, A. López Romero, E. Mascaró, C. Vitale, A.C. Curino, M.M. Facchinetti, "Antitumoral effects of the alkynylphosphonate analogue of calcitriol EM1 on glioblastoma multiforme cells", The Journal of Steroid Biochemistry and Molecular Biology, en prensa.
  • C.B. Salim Rosales, M.I. Rojas, L.B. Avalle, "Differentiated interactions in phosphate solucions: Comparing Ag(111) and Ag(100) surfaces", Journal of Electroanalytical Chemistry 799 (2017) 487-496.
  • C.G. Gomez, A.M. Silva, M.C. Strumia, L.B. Avalle, M.I. Rojas, "The Origin of High Electrocatalytic Activity of Hydrogen Peroxide Reduction Reaction by g-C3N4/HOPG Sensor", Nanoscale 9, 11170 – 11179 (2017).
  • G.E. Stutz, M. Otero, S.A. Ceppi, C.B. Robledo, G. Luque, E. Leiva, D.E. Barraco, "Intercalation stage dependence of core electronic excitations in Li-intercalated graphite from inelastic X-ray scattering", Applied Physics Letters 110, 253901 (2017). DOI: 10.1063/1.4986922.
  • G. Lener, M. Otero, D.E. Barraco, E.P.M. Leiva, "Energetics of silica lithiation and its applications to lithium ion batteries", Electrochimica Acta (2017), doi: 10.1016/ j.electacta.2017.10.126.
  • C.E. Budde, P.R. D’Argenio, A. Hartmanns, "Better Automated Importance Splitting for Transient Rare Events", SETTA 2017.
  • V.H. Purrello, J.L. Iguain, A.B. Kolton, E.A. Jagla, "Creep and thermal rounding close to the elastic depinning threshold", Phys. Rev. E 96, 022112 (2017). doi:10.1103/PhysRevE.96.022112.
  • N.B. Caballero, M. Zuriaga, J.L. Tamarit y P. Serra, "Dynamic heterogeneity in an orientational glass", Journal of Chemical Physics 147 (2017) (arXiv:1709.07733).
  • O.A. Douglas-Gallardo, G.J. Soldano, M.M. Mariscal, C.G. Sánchez, "Effects of oxidation on the plasmonic properties of aluminum nanoclusters", Nanoscale, The Royal Society of Chemistry; 2017;19:409–10.
  • M. Berdakin, M.I. Taccone, G.A. Pino, C.G. Sánchez, "DNA-protected silver emitters: charge dependent switching of fluorescence", Phys Chem Chem Phys, The Royal Society of Chemistry; 2017;19(8):5721–6. 
  • E.N. Millán, N. Wolovick, M.F. Piccoli, C. García Garino, E.M. Bringa, "Performance analysis and comparison of cellular automata GPU implementations", Cluster Computing (2017). doi:10.1007/s10586-017-0850-3
  • D. Masone, M. Uhart, D.M. Bustos, "On the role of residue phosphorylation in 14-3-3 partners: AANAT as a case study", Scientific Reports 7, Article number: 46114 (2017). doi:10.1038/srep46114
  • P.R. Zangara, H.M. Pastawski, “Loschmidt echo in many-spin systems: a quest for intrinsic decoherence and emergent irreversibility”, Phys. Scr. 92(3), 033001 (2017). DOI: 10.1088/1402-4896/aa5bee
  • M. Berdakin, M.I. Taccone, G.A. Pino, C.G. Sánchez, "DNA-Protected Silver Emitters: Charge Dependent Switching of Fluorescence", Physical Chemistry Chemical Physics : PCCP, en prensa, 2017.
  • C.E. Budde, P.R. D'Argenio, R.E. Monti, "Compositional Construction of Importance Functions in Fully Automated Importance Splitting", 10th International Conference on Performance Evaluation Methodologies and Tools, ValueTools 2016, Taormina, Italy, to appear.

2016

  • L.M. Alarcón, M.A. Frías, M.A. Morini, M.B. Sierra, G.A. Appignanesi and E.A. Disalvo, "Water populations in restricted environments of lipid membrane interphases", European Physical Journal E 39, 94 (2016).
  • C.A. Menéndez, S.R. Accordino, D.C. Gerbino, G.A. Appignanesi, "Hydrogen bond dynamic propensity studies for protein binding and drug design", PLoS ONE 11, e0165767 (2016).
  • J.M. Montes de Oca, J.A. Rodriguez Fris, S.R. Accordino, D.C. Malaspina, G.A. Appignanesi, "Structure and dynamics of high- and low-density water molecules in the liquid and supercooled regimes", European Physical Journal E 39, 124 (2016).
  • M.J. Ferronato, E.N. Alonso, N.A. Gandini, M.E. Fermento, M.E. Villegas, M.A. Quevedo, J. Arévalo, A. López Romero, M.L. Rivadulla, G. Gómez, Y. Fall, M.M. Facchinetti, A.C. Curino, "The UVB1 Vitamin D analogue inhibits colorectal carcinoma progression", The Journal of Steroid Biochemistry and Molecular Biology, (2016), 163, 193-205.
  • S. García Méndez, F.J. Otero Espinar, A. Luzardo Alvarez, M.R. Longhi, M.A. Quevedo, A. Zoppi, "Ternary complexation of benzoic acid with β-cyclodextrin and aminoacids. Experimental and theoretical studies", Journal of Inclusion Phenomena and Macrocyclic Chemistry, (2016), 85(1), 33-48.
  • L.M. Soria-Castro, S.A. Elaskar, L.A. Godoy. "Presiones Debidas a Viento en Tanques de Petróleo Alineados en Tandem Mediante CFD". Mecanica Computacional, 34(12), 775-794, AMCA, 2016.
  • D.K. Jacquelín, M.A. Pérez, E.M. Euti, N. Arisnabarreta, F.P. Cometto, P. Paredes-Olivera, E.M. Patrito. A pH-Sensitive Supramolecular Switch Based on Mixed Carboxylic Acid Terminated Self-Assembled Monolayers on Au(111). Langmuir, 2016, 32, 947–953. DOI: 10.1021/acs.langmuir.5b03807
  • E.M. Euti, P. Vélez-Romero, E.P.M. Leiva, V.A. Macagno, P.A. Paredes-Olivera, E.M. Patrito, F.P. Cometto. The Role of Tris(2-carboxyethyl)phosphine Reducing Agent in the Controlled Formation of α,ω-Alkanedithiols Monolayers on Au(111) with Monocoordinated and Bicoordinated Configurations. Langmuir, 2016, 32, 9428–9436 DOI: 10.1021/acs.langmuir.6b02079
  • F.P. Cometto, G. Ruano, C.A. Calderón, O.E. Linarez-Pérez, F. Soria, P.A. Paredes-Olivera, H. Ascolani, G. Zampieri, E.M. Patrito. Thermal and Chemical Stability of n-Hexadecanethiol Monolayers on Au (111) in O2 environments. Electrochim. Acta 2016, 215, 313–325. DOI: 10.1016/j.electacta.2016.08.119
  • A.M. Reyes, D.S. Vazquez, A. Zeida, M. Hugo, M.D. Piñeyro, M.I. De Armas, D. Estrin, R. Radi, J. Santos, M. Trujillo. PRXQ B from Mycobacterium tuberculosis is a monomeric, thioredoxin dependent and highly efficient fatty acid hydroperoxide reductase. Free Radical Medicine and Biology, 101, 249-260 (2016).
  • F.M. Issoglio, N. Campolo, A. Zeida, T. Grune, R. Radi, D.A. Estrin, S. Bartesaghi. Exploring the catalytic mechanism of human glutamine synthetase by computer simulation. Biochemistry, 55, 5907-5916 (2016).
  • F. Samieee, F.N. Pedron, D.A. Estrin, L. Trevani. Experimental and theoretical study of the high temperatura UV-visible spectra of aqueous hydroquinone and 1,4-benzoquinone. J. Phys. Chem. B 120, 10547-10552 (2016).
  • F.M. Boubeta, S.E. Bari, D.A. Estrin, L. Boechi. Access and binding of H2S to heme proteins: the case of HbI of Lucina Pectinata. Journal of Physical Chemistry B, 120, 9642-9653 (2016).
  • M. Bringas, J. Semelak, A. Zeida, D.A. Estrin. Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution. Journal of Inorganic Biochemistry, 162, 102-108 (2016).
  • M. Caterino, A. Petruk, A. Vergara, G. Ferraro, D. Marasco, F. Doctorovich, D.A. Estrin, A. Merlino. Mapping the protein-binding sites for Iridium(III) based CO releasing molecules. Dalton Transactions, 45, 12206-12214 (2016).
  • C.L. Ramirez, A. Petruk, M. Bringas, D.A. Estrin, A.E. Roitberg, M.A. Marti, L. Capece. Coarse-grained simulations of heme proteins: validation and study of large conformational transitions. Journal of chemical theory and computation, 12, 3390-3397 (2016).
  • V. Demicheli, D.M. Moreno, G.E. Jara, A. Lima, S. Carballal, N. Rios, C.I.Bathyany, G. Ferrer-Sueta, C. Quijano, D.A. Estrin, M.A. Marti, R.Radi. Mechanism of the Reaction of human Mn-Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine-34. Biochemistry, 55, 3403-3417 (2016).
  • J.P. Bustamante, M.E. Szretter, M. Sued, M.A. Martí, D.A. Estrin, L. Boechi. A quantitative model for oxygen uptake and release in a family of heme proteins. Bioinformatics, btw083 (2016).
  • L. Alvarez, A. Lewis Ballester, A.E. Roitberg, D.A. Estrin, S.R. Yeh, M.A. Marti, L. Capece. Structural study of a flexible active site loop in human indoleamine 2,3-dioxygenase and its functional implications. Biochemistry, 55, 2785-2793 (2016).
  • J.M. Romero, M. Trujillo, D.A. Estrin, G.A. Rabinovich, S. Di Lella. Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure. Glycobiology, (2016).
  • J. Rinaldi, M. Arrar, G. Sycz, M.L. Cerutti, P.M. Berguer, G. Paris, D.A. Estrin, M.A. Marti, S. Klinke, F.A. Goldbaum, J. Mol. Structural insights into the HWE histidine kinase family: the Brucella Blue light.activated histidine kinase domain. Biology, 428, 1165-1179 (2016).
  • K.K. Laali, A. Jamalian, G.L. Borosky, Piperidine-appended imidazolium ionic liquids as task-specific catalysts: computational study, synthesis, and multinuclear NMR", Journal of Physical Organic Chemistry 2016, 29, 346-351.
  • G.L. Borosky, Mutagenicity of heteroaromatic amines: computational study on the influence of methyl substituents, Journal of Molecular Graphics and Modelling 2016, 69, 92-102.
  • K.K. Laali, B.M. Rathman, S.D. Bunge, Xin Q., G.L. Borosky, Fluoro-curcuminoids and curcuminoid-BF2 adducts: synthesis, x-ray structures, bioassay, and computational/docking study, Journal of Fluorine Chemistry 2016, 191, 29-41.
  • O.A. Douglas-Gallardo, M. Berdakin, and C.G. Sánchez, "Atomistic Insights into Chemical Interface Damping of Surface Plasmon Excitations in Silver Nanoclusters", The Journal of Physical Chemistry C, 120(42):24389–24399, October 2016.
  • M. Berdakin, M. Taccone, K.J. Julian, G. Pino, and C.G. Sánchez, "Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters", The Journal of Physical Chemistry C, 120(42):24409–24416, October 2016.
  • V. Miguel, M.A. Perillo, M.A. Villarreal, Improved prediction of bilayer and monolayer properties using a refined BMW-MARTINI force field, Biochim Biophys Acta. 2016 Nov;1858(11):2903-2910. doi: 10.1016/j.bbamem.2016.08.016.
  • E.E. Ambroggio, B. Caruso, M.A. Villarreal, V. Raussens, G.D. Fidelio, Reversing the peptide sequence impacts on molecular surface behaviour, Colloids Surf B Biointerfaces. 2016 Mar 1;139:25-32. doi: 10.1016/j.colsurfb.2015.12.008.
  • O.V. Billoni, F. Pomiro, S.A. Cannas, C. Martin, A. Maignan, R.E. Carbonio, Magnetization reversal in mixed ferrite-chromite perovskites with non magnetic cation on the A-site, J. Phys.: Condens. Matter 28 476003, 2016.
  • P. Benítez-Llambay, X.S. Ramos, C. Beaugé, F.S. Masset, Long-scale hydrodynamical simulations of migrating planets, ApJ, Volume 826, Issue 1, article id. 13, pp.
  • F. Reckziegel, E. Bustos, L. Mingari, W. Báez, G. Villarosa, A. Folch, E. Collini, J. Viramonte, J. Romero,  S. Osores, Forecasting volcanic ash dispersal and coeval resuspension during the April–May 2015 Calbuco eruption. Journal of Volcanology and Geothermal Research, 321, 44-57. (2016)
  • P.R. Zangara, D. Bendersky, P.R. Levstein, H.M. Pastawski, “Loschmidt echo in many-spin systems: contrasting time-scales of local and global measurements”, Phil. Trans. R. Soc. A. 374, 20150163 (2016).
  • A. Bruma, U. Santiago, D. Alducin, G. Plascencia-Villa, R.L. Whetten, A. Ponce, M.M. Mariscal, M.J. Yacaman, Structure Determination of Superatom Metallic Clusters using Rapid Scanning Electron Diffraction. J. Chem. Phys. C (2016)120, 1902-1908.
  • C. Mansilla Wettstein, F.P. Bonafé, M.B. Oviedo, C.G. Sánchez, Optical Properties of Graphene Nanoflakes: Shape Matters, The Journal of Chemical Physics, 144 (2016) 1.
  • C.R. Medrano, M.B. Oviedo, C.G. Sánchez, Photoinduced Charge-Transfer Dynamics Simulations in Noncovalently Bonded Molecular Aggregates, Phys. Chem. Chem. Phys., 18 (2016) 14840.
  • G. Lener, P. Velez, E.P.M. Leiva, E.L. Moyano, R.E. Carbonio, "Chemical adsorption of phenacyl-1,2,3-benzotriazole over AMoO4 (0 1 0) scheelite surfaces. Structure and electronic properties". Computational and Theoretical Chemistry. 1090, 120-128, 2016.
  • K.K. Laali, A. Jamalian, G.L. Borosky, Piperidine-appended imidazolium ionic liquids as task-specific catalysts: computational study, synthesis, and multinuclear NMR, Journal of Physical Organic Chemistry 2016, 29, 346-351.
  • P. Tripathi, E. Mitsari, M. Romanini, P. Serra, J. Tamarit, M. Zuriaga y  R. Macovez, "Orientational relaxations in solid (1,1,2,2)tetrachloroethane", Journal of Chemical Physics 144, 164505 (2016).
  • M.C. Gimenez, L. Reinaudi and E.P.M. Leiva, "Monte Carlo simulation of elongating metallic nanowires in the presence of surfactants", J. Chem. Phys. 143, (2015) 244702 (en prensa).
  • E.M. Perassi, E.P.M. Leiva, "A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite", Electrochem Commun 65 (2016) 48-52 (en prensa).
  • V. Miguel, M. Defonsi Lestard, M.E. Tuttolomondo, S. Díaz, A. Ben Altabef, M. Puiatti, A.B. Pierini, "Molecular View of the Interaction of S-Methyl Methanethiosulfonate with DPPC Bilayer", Biochim. Biophys. Acta-Biomembranes 1858, 38-46, 2016.
  • P. Benítez-Llambay, F.S. Masset, "FARGO3D: A New GPU-oriented MHD Code" ApJS, 223, 11, 2016.
  • G.J. Soldano, F.M. Zanotto, M.M. Mariscal, "Mechanochemical stability of sub-nm ZnO chains", Phys. Chem. Chem. Phys., en prensa, 2016.
  • J.P. Bustamante, L. Radusky, L. Boechi, D.A. Estrin, A. ten Have, M.A. Martí, "Evolutionary and Functional Relationships in the Truncated Hemoglobin Family", (2016) PLoS Computational Biology, 12 (1), art. no. e1004701, 26 p.
  • A. Pesce, J.P. Bustamante, A. Bidon-Chanal, L. Boechi, D.A. Estrin, F.J. Luque, A. Sebilo, M. Guertin, M. Bolognesi, P. Ascenzi, M. Nardini, "The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity", (2016) FEBS Journal, 283 (2), pp. 305-322.
  • S.R. Ribone, E.M. Schenfeld, M. Madrid, A.B. Pierini, M.A. Quevedo. "Evaluation and synthesis of AZT prodrugs with optimized chemical stabilities: Experimental and theoretical analyses", New Journal of chemsitry,  40 (3), 2383-2392, 2016.
  • J. Thomas, L. Dobrzańska, L. VanMeervelt, M.A. Quevedo, K. Woźniak, M. Stachowicz, M. Smet, W. Maes, W. Dehaen. "Homodiselenacalix[4]arenes: Molecules with Unique Channelled Crystal Structures". Chemistry – A European Journal, 22 (3), 979-987, 2016.
  • S.G. Méndez, F.J. Otero Espinar, A. Luzardo, M.R. Longhi, M.A. Quevedo, A. Zoppi. “Ternary complexation of benzoic acid with b-cyclodextrin and aminoacids. Experimental and theoretical studies”. J Incl Phenom Macrocycl Chem. Publicado Online, 16 de marzo de 2016.
  • J.G. Martí, P.M. Cincotta, C. Beaugé, “Chaotic Diffusion in the Gliese-876 Planetary System”, Monthly Notices of the Royal Astronomical Society, en prensa.
  • N. Caballero, M. Zuriaga, M. Carignano and P. Serra, "Dynamic Heterogeneity In The Monoclinic Phase Of CCl4", Journal of Physical Chemistry B 120, 860, 2016.

2015

  • B.D. Howes, L. Boechi, A. Boffi, D.A. Estrin, G. Smulevich. Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO. Advances in Microbial Physiology, in press (2015).
  • S.A. Bieza, F. Boubeta, A. Feis, G. Smulevich, D.A. Estrin, L. Boechi, S.E. Bari. Reactivity of Inorganic Sulfide Species toward a Heme Protein Model. Inorganic chemistry 54 (2), 527-533 (2015).
  • D. Giordano, A. Pesce, L. Boechi, J.P. Bustamante, E. Caldelli, B.D. Howes, A. Riccio, G. Di Prisco, M. Nardini, D.A. Estrin, G. Smulevich, M. Bolognesi, C. Verde. Structural flexibility of the heme cavity in the cold adapted truncated hemoglobin from the Antartic marine bacterium Pseudoalteromonas haloplanktis TAC125. FEBS Journal 282 (15), 2948-2965 (2015).
  • E. Cuevasanta, A. Zeida, S. Carballal, R. Wedmann, U.N. Morzan, M. Trujillo, R. Radi, D.A. Estrin, M.R. Filipovic, B. Alvarez. Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite. Free Radical Biology and Medicine 80, 93-100 (2015).
  • J.P. Arcon, P. Rosi, A.A. Petruk, M.A. Marti, D.A. Estrin. Molecular Mechanism of Myoglobin Autoxidation: Insights from Computer Simulations. The Journal of Physical Chemistry B 119 (5), 1802-1813 (2015).
  • I. Boron, J.P. Bustamante, K.S. Davidge, S. Singh, L.A.H. Bowman, M. Tinajero-Trejo, S. Carballal, R. Radi, R.K. Poole, K. Dikshit, D.A. Estrin, M.A. Marti, L. Boechi. Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules. F1000Research 4 (2015).
  • I. Boron, L. Capece, F. Pennacchietti, D.E. Wetzler, S. Bruno, S. Abbruzzetti, L. Chisari, F.J. Luque, C. Viappiani, M.A. Marti, D.A. Estrin, A.D. Nadra. Engineered chimeras reveal the structural basis of hexacoordination in globins: A case study of neuroglobin and myoglobin. BBA Gen. Subjects, 1850, 169-177 (2015).
  • G.L. Borosky, K.K. Laali, In silico study on chemical properties and reactivity of enal derivatives, European Journal of Organic Chemistry 2015, 2015, 6615-6623.
  • O.A. Oviedo, P. Vélez, V.A. Macagno, E.P.M. Leiva, "Underpotential deposition: From planar surfaces to nanoparticles", Surface Science 631 (2015) 23–34, ISSN: 0039-6028.
  • M.E. Zoloff Michoff, M.E. Castillo, E.P.M. Leiva, "Mechanical Effects on the Electronic Properties of a Biphenyl-Based Molecular Switch", J. Phys. Chem. C, 2015, 119(2015) 5090–5097.
  • S.A. Paz, E.P.M. Leiva, J. Chem. Theory Comput, S.A. Paz, E.P.M. Leiva, "Time Recovery for a Complex Process Using Accelerated Dynamics", J. Chem. Theory Comput., 2015, 11 (4), pp 1725–1734.
  • G.E. Jara, C.A. Solis, N.S. Gsponer, J.J. Torres, C.A. Glusko, C.M. Previtali, A.B. Pierini, D.M.A. Vera, C.A. Chesta, H.A. Montejano "An experimental and TD-DFT theoretical study on the photophysical properties of Methylene Violet Bernthsen", Dyes and Pigments 112, 341-351 (2015)
  • W.D. Guerra, R.A. Rossi, A.B. Pierini, S.M. Barolo, "Metal Free Synthesis of Carbazoles by Photostimulated Reactions of 2'- Halo-[1,1′-biphenyl]-2-amines", J. Org. Chem. 80, 928–941 (2015)
  • L.E. Peisino, G.P. Camargo Solorzano, M.E. Budén, A.B. Pierini,  "Iterative double cyclization reaction by SRN1 mechanism. A theoretical interpretation of the regiochemical outcome of diazaheterocycles", RSC Advances 5, 36374 – 36384 (2015)
  • M.E. García, J.L. Borioni, V. Cavallaro, M. Puiatti, A.B. Pierini, A.P. Murray, A.B. Peñéñory, "Solanocapsine derivatives as potential inhibitors of acetylcholinesterase: synthesis, molecular docking and biological studies", Steroids 104, 95-110 (2015)
  • C.A. Menéndez, S.R. Accordino, D.C. Gerbino, G.A. Appignanesi, "'Chameleonic' backbone hydrogen bonds in protein binding and as drug targets", European Physical Journal E 38, 107 (2015).
  • S.R. Accordino, J.M. Montes de Oca, J.A. Rodriguez Fris and G.A. Appignanesi, "Hydrophilic behavior of graphene and graphene-based materials", Journal of Chemical Physics 143, 154704 (2015).
  • G.J. Soldano, F.M. Zanotto, M.M. Mariscal, "Mechanical stability of zinc oxide nanowires under tensile loading: is wurtzite stable at the nanoscale?",  RSC Adv., Vol 5, 43563–43570, 2015.
  • L.D. Álvarez, M.V. Dansey, D.Y. Grinman, D. Navalesi, G.A. Samaja, M.C. Del Fueyo, N. Bastiaensen, R. Houtman, D.A. Estrin, A.S. Veleiro, A. Pecci, G. Burton, "Destabilization of the torsioned conformation of a ligand side chain inverts the LXRβ activity", (2015) Biochimica et Biophysica Acta – Molecular and Cell Biology of Lipids, 1851 (12), pp. 1577-1586.
  • A. Zeida, A.M. Reyes, P. Lichtig, M. Hugo, D.S. Vazquez, J. Santos, F.L. González Flecha, R. Radi, D.A. Estrin, M. Trujillo, "Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis", (2015) Biochemistry, 54 (49), pp. 7237-7247.
  • L.D. Álvarez, D.A. Estrin, "Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABA<inf>A</inf> receptor", (2015) Journal of Steroid Biochemistry and Molecular Biology, 154, art. no. 4450, pp. 159-167.
  • E.N. Millán, S.B. Goirán, M.F. Píccoli, C. García Garino, J.N. Aranibar, E.M. Bringa, "Monte Carlo simulations of settlement dynamics in GPUs", Cluster Computing, volume 19 number 1, doi 10.1007/s10586-015-0501-5, 2015, pp 557–566.
  • E.N. Millán, C.S. Bederián, M.F. Píccoli, C. García Garino, E.M. Bringa, "Performance Analysis of Cellular Automata HPC Implementations". Comput. Electr. Eng., Volume 48, number C, doi 10.1016/j.compeleceng.2015.09.015, 2015, pp 12–24.
  • D.J. Paz, A.G. Sánchez, "Improving the precision matrix for precision cosmology", Monthly Notices of the Royal Astronomical Society, Volume 454, Issue 4, p.4326-4334, 2015.
  • N. Giri, M.G. Del Pópolo, G. Melaugh, R.L. Greenaway, K. Rätzke, T. Koschine, M.F. Costa Gomes, L. Pison, A.I. Cooper, S.L. James, “Liquids with permanent porosity", Nature, 527, (2015), 216-220.
  • G.L. Borosky, K.K. Laali, “In silico study on chemical properties and reactivity of enal derivatives”, European Journal of Organic Chemistry, en prensa.
  • F. Gutiérrez, J. Tamagno, S. Elaskar, "RANS Simulation of Turbulent Diffusive Combustion Using openFoam", Journal of Appplied Fluid Mechanics, Vol. 9 Num. 2, March 2016.
  • S. Perez, M. Zuriaga, P. Serra, A. Wolfenson, P. Negrier, J. Tamarit, "Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 Tetrachloroethan", Journal of Chemical Physics, 143, 134502, 2015.
  • C.E. Budde, P.R. D'Argenio, H. Hermanns, "Rare event simulation with fully automated importance splitting", Computer Performance Engineering, 9272 (pp. 275-290), 2015.
  • R.D. Porasso, N.M. Ale, F. Ciocco Aloia, D. Masone, M.G. Del Pópolo, A. Ben Altabef, A. Gomez-Zavaglia, S.B. Diaz, J.A. Vila, “Interaction of Glycine, Lysine, Proline and Histidine with Dipalmitoylphosphatidylcholine Lipid Bi- layers: a Theoretical and Experimental Study", RSC Adv., 5, 43537, 2015.
  • F. Gutiérrez, J. Tamagno, S. Elaskar, "Assessment of openFoam Solvers in Aerospace Applications", 1st Pan-American Congress on Computational Mechanics – PANACM/XI Argentine Congress on Computational Mechanics – MECOM 2015.
  • E. Daiann Sosa Carrizo, I. Fernández, S.E. Martín, "Computational Study on the C−Heteroatom Bond Formation via Stille Cross-Coupling Reaction: Differences between Organoheterostannanes Me3SnAsPh2 vs Me3SnPPh2". Organometallics 2015, 34, 159−166.
  • P.R. Zangara, D. Bendersky, H.M. Pastawski, "Proliferation of effective interactions: Decoherence-induced equilibration in a closed many-body system", Phys. Rev. A 91, 042112, 2015.
  • F.A. Soria, P. Paredes-Olivera, E.M. Patrito, "Chemical stability towards O2 and H2O of Si(111) grafted with -CH3, -CH2CH2CH3, -CHCHCH3 and -CCCH3". J. Phys. Chem. C. 2015, 119, 284–295 DOI: 10.1021/jp508728v.

2014

  • L.M. Alarcón, J.M. Montes de Oca, S.A. Accordino, J.A. Rodriguez Fris, G.A. Appignanesi, "Hydrophobicity and geometry: water at curved graphitic-like surfaces and within model pores in self-assembled monolayers", Fluid Phase Equilibria 362 81-86 (2014).
  • J.M. Montes de Oca, J.A. Rodriguez Fris, G.A. Appignanesi, A. Fernández, "Productive induced metastability in allosteric modulation of kinase function", FEBS J 281, 3079 (2014).
  • J.A. Rodriguez Fris, M.A. Frechero, G.A. Appignanesi, "Relaxation pathway confinement in glassy dynamics", J. Chem. Phys. 141, 114905 (2014).
  • R.J. Wehmschulte, K. K. Laali, G. L. Borosky, D. R. Powell,“Synthesis and structure of the first bridgehead silylium ion”, Organometallics 2014, 33, 2146-2149.
  • A. Jamalian, B. Rathman, G.L. Borosky, K.K. Laali, “Catalytic, regioselective, and green methods for rearrangement of 1,2-diaryl epoxides to carbonyl compounds employing metallic triflates, Brønsted-acidic ionic liquids (ILs), and IL/microwave; experimental and computational substituent effect study on aryl versus hydrogen migration”, Applied Catalysis A – General 2014, 486, 1-11.
  • G.L. Borosky, “Catalytic activity of human placental alkaline phosphatase (PLAP): insights from a computational study”, Journal of Physical Chemistry B 2014, 118, 14302-14313.
  • G. Melaugh, N. Giri, C.E. Davidson, S.L. James, M.G. Del Pópolo, “Designing and Understanding Intrinsic Microporsity in Liquids". Phys. Chem. Chem. Phys., 16, (2014), 9422-9431.
  • I.M. Ragessi, S. Márquez Damián, N. Guillen, C. Pozzi Piacenza, C.M. García, G. Hillman, “Validación de un modelo numérico para la caracterización hidráulica de las obras de evacuación de la presa los molinos – Jujuy.”, XXI Congreso sobre Métodos Numéricos y sus Aplicaciones (ENIEF 2014), septiembre 2014.
  • C. Pozzi Piacenza, S. Márquez Damián, H. Herrero, I.M. Ragessi, P. Furlan y C.M. García, “Evaluación de simulaciones numéricas bi y tridimensionales del flujo en una confluencia fluvial”. XXI Congreso sobre Métodos Numéricos y sus Aplicaciones (ENIEF 2014), septiembre 2014.
  • L.E.F. Foa Torres, P.M. Perez-Piskunow, C.A. Balseiro, G.Usaj, "Multiterminal Conductance of a Floquet Topological Insulator ", Phys. Rev. Lett. 113, 266801 (2014).
  • E.P.M. Leiva, M. Otero, C.B. Robledo, L. Reinaudi, G.L. Luque, O.R. Cámara, M.I. Rojas, “Computer modeling of materials for Li-ion battery anodes”, 65th Meeting of the International Society of Electrochemistry, August 31 to September 5, 2014, Lausanne, Suiza.
  • A. Sigal, M. Villarreal, M.I. Rojas, E.P.M. Leiva, “A new model for the prediction of oxygen interference in hydrogen storage systems”, International Journal of Hydrogen Energy, 39 5899-5905 (2014). http://dx.doi.org/10.1016/j.ijhydene.2014.01.175
  • C. B. Robledo, M. I. Rojas, O. Cámara, E. P. M. Leiva, “First-Principles Studies Concerning Optimization of Hydrogen Storage in Nanoporous Reduced Graphite Oxide”, International Journal of Hydrogen Energy, 39 4396-4403 (2014). http://dx.doi.org/10.1016/j.ijhydene.2013.12.206
  • C. B. Robledo, M. Otero, G. Luque, O. Cámara, D. Barraco, E. P. M. Leiva, M. I. Rojas, “First-Principles Studies of Lithium Storage in Reduced Graphite Oxide”, Electrochimica Acta, 140 232-237 (2014). http://dx.doi.org/doi:10.1016/j.electacta.2014.07.013
  • F. Cometto, C. Calderón, M. Moran, G. Ruano, H. Ascolani, G. Zampieri, P. Paredes-Olivera, E.M. Patrito, "Formation, Characterization and Stability of Methyl Selenolate Monolayers on Au(111). An Electromechanical, High Resolution Photoemission Spectroscopy and DFT Study", Langmuir 2014, 30, 3754-3763.
  • E. E. Ferrero, A. B. Kolton, M. Palassini, "Parallel kinetic Monte Carlo simulation of Coulomb Glasses", Proceedings of the TIDS15 Conference, September 2013, Journal-ref: AIP Conf. Proc. 1610, 71 (2014)
    DOI: 10.1063/1.4893513
  • H. D. Pasinato, "Direct Numerical Simulation (DNS) of fully developed turbulent channel flow with heat transfer for moderately high Reynolds numbers", Mecánica  Computacional,  XXXIII, Eds. G. Bertolino et al., pp. 287-297, 2014.
  • J. A. A. Barbosa, A. Zoppi, M. A. Quevedo, P. N. de Melo, A. S. A. de Medeiros, L. Streck, A. R. de Oliveira, M. F. Fernandes-Pedrosa, M. R. Longhi, A. A. da Silva-Júnior, "Triethanolamine Stabilization of Methotrexate-β-Cyclodextrin Interactions in Ternary Complexes", International Journal of Molecular Sciences 01/2014; 15(9):17077-17099. DOI: 10.3390/ijms150917077.
  • M. A. Quevedo, S. R. Ribone, M. C. Briñón, W. Dehaen, "Development of a receptor model for efficient in silico screening of HIV-1 integrase inhibitors". J. Mol. Graph. Model. 2014, 52 (0), 82-90.
  • A. C. Kogawa, A. Zoppi, M. A. Quevedo, H. R. Nunes Salgado, M. R. Longhi, "Increasing Doxycycline Hyclate Photostability by Complexation with β-Cyclodextrin". AAPS PharmSciTech 2014.
  • S. Ravetti, C. De Candia, M. S. Gualdesi, S. Pampuro, G. Turk, M. A. Quevedo and C. M. Briñón, "Biological evaluation and molecular modelling of didanosine derivatives", Med. Chem. Commun., 2014, Accepted Manuscript, DOI: 10.1039/C4MD00003J, Concise Article.

2013

  • N. Paccioni, A. B. Pierini, A. V. Veglia "Structural Characterization of N-methylcarbamate:β-cyclodextrin Complexes by Experimental Methods and Molecular Dynamics Simulations", Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy 103, 319–324 (2013).
    V. B. Dorn, G. F. Silbestri, M. T. Lockhart, A. B. Chopa, A. B. Pierini "Influence of structural features of tri-functionalized aryl phosphates on the outcome of the SRN1 process with stannyl anions: a DFT study", New J. Chem. 37, 1150-56 (2013).
    K. F. Crespo Andrada, L. E. Peisino, A. Daştan, M. Güney, A. B. Pierini "Nucleophilic Substitution of Bromonorbornenes and Derivatives by Electron Transfer Reactions", Organic & Biomolecular Chemistry 11, 955-65 (2013).
  • L. E. Peisino, A. B. Pierini "Experimental and Computational Study of 6-exo and 7-endo Cyclization of Aryl Radicals Followed by Tandem SRN1 Substitution", J. Org. Chem. 78(10), 4719–4729 (2013).
    G. E. Jara, D. M. A. Vera, A. B. Pierini "Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study, Journal of Molecular Graphics and Modelling, 46, 10-21 (2013).
  • M. Puiatti, J. L. Borioni, M. Vallejo, J. L. Cabrera, M. Agnese, M. G. Ortega, A. B.  Pierini "Study of the interaction of Huperzia saururus Lycopodium alkaloids with the Acetylcholinesterase enzyme", Journal of Molecular Graphics and Modelling, 44, 136-144 (2013)
  • M. Defonsi Lestard, S. Díaz, M. Puiatti, G. Echeverría, O. Piro, A. B. Pierini, A. Ben Altabef, M. E. Tuttolomondo "Vibrational and Structural Behavior of L-Cysteine Ethyl Ester.HCl in the Solid State and in Aqueous Solution", J. Phys. Chem A 117, 14243-14252 (2013)
  • D. Masone, F. Ciocco, M. G. Del Pópolo, “H-bond refinement for electron transfer membrane-bound protein-protein complexes: cytochrome c oxidase and cytochrome c552", Comp. Biol. and Chem. 47, 31-36 (2013).
  • F. A. Soria, E. M. Patrito, P. Paredes-Olivera, "Tailoring the Surface Reactivity of Silicon Surfaces by Partial Halogenation", J. Phys. Chem. C, 2013, 117, 18021–18030.
  • E. E. Ferrero, S. Bustingorry, A. B. Kolton, A. Rosso, "Numerical Approaches on Driven Elastic Interfaces in Random Media", Comptes Rendus Physique, Volume 14, Issue 8, Pages 641-650 (2013), DOI: 10.1016/j.crhy.2013.08.002
  • E. E. Ferrero, S. Bustingorry, A. B. Kolton, "Non-steady relaxation and critical exponents at the depinning transition", Phys. Rev. E 87, 032122 (2013), DOI: 10.1103/PhysRevE.87.032122
  • G.L. Luque, M.I. Rojas, E.P.M. Leiva, “Curvature Effect in the Longitudinal Unzipping Carbon Nanotubes”Journal of Solid Electrochemical 17 1189-1200 (2013). ISSN: 1432-8488 (Print) 1433-0768 (Online).
  • C.B. Robledo, M. Otero, G. Luque, O. Cámara, D. Barraco, E.P.M. Leiva, M.I. Rojas. “First-Principles Studies of Lithium Storage in Reduced Graphite Oxide” to appear Electrochimica Acta. ISSN: 0013-4686 Pergamon-Elsevier Science LTD.
  • Carla B. Robledo, Mariana Isabel Rojas, Osvaldo Cámara, Ezequiel P. Leiva. First-Principles Studies Concerning Optimization of Hydrogen Storage in Nanoporous Reduced Graphite Oxide. International Journal of Hydrogen Energy, to appear, 2013.
  • Mario Sgró, Dante Paz, Manuel Merchán, Anisotropic halo model: implementation and numerical results, Monthly Notices of the Royal Astronomical Society, Volume 433, Issue 1, p.787-795.
  • M. Belén Oviedo. "Dinámica cuántica de sistemas moleculares complejos en tiempo real" Phd Thesis. Facultad de Ciencias Químicas, Universidad Nacional de Córdoba. Diciembre 2013.
  • A. C. Kogawa, A. Zoppi, M. A. Quevedo, M. R. Longhi, H. R. N. Salgado. “Complexation between darunavir ethanolate and β-cyclodextrin”. 9th International Congress of Pharmaceutical Sciences, 20 al 23 de noviembre de 2013, Riberão Preto, Brasil.
  • M. A. Quevedo, M. S. Gualdesi, M. C. Briñón. “Diseño computacional de nuevos derivados de didanosina con afinidad selectiva por la enzima nucleotidasa”. XIX Simposio Nacional de Química Orgánica, Sociedad Argentina de Investigación en Química Orgánica (SAIQO). 16 al 19 de noviembre de 2013, Mar del Plata, Argentina.
  • S. R. Ribone, E. M. Schenfeld, M. Madrid, M. C. Briñón, M.A. Quevedo. “Diseño computacional de nuevos inhibidores de la integrasa del VIH. Interacción entre LEDGF/P75 y dicha enzima”. XIX Simposio Nacional de Química Orgánica, Sociedad Argentina de Investigación en Química Orgánica (SAIQO). 16 al 19 de noviembre de 2013, Mar del Plata, Argentina.
  • Emmanuel N. Millán, Paula Cecilia Martinez, Verónica Gil Costa, Maria Fabiana Piccoli, Marcela Printista, Carlos Bederián, Carlos García Garino, Eduardo M. Bringa. Parallel implementation of a Cellular Automata in a hybrid CPU/GPU environment. XIX Congreso Argentino de Ciencias de la Computación 2013 (CACIC), Mar del Plata, Buenos Aires. ISBN-978-987-23963-1-2. Octubre 2013.
  • Emmanuel N. Millán, Christian Ringl, Carlos S. Bederián, María Fabiana Piccoli, Carlos García Garino, Herbert M. Urbassek, Eduardo M. Bringa. A GPU implementation for improved granular simulations with LAMMPS. VI Latin American Symposium on High Performance Computing (HPCLatAm 2013). ISBN en trámite. 29 de Julio del 2013, Mendoza, Argentina.
  • G. Ares, P. Ezzatti and E. Quintana-Ortí. Towards a Distributed GPU-Accelerated Matrix Inversion. VI Latin American Symposium on High Performance Computing (HPCLatAm), Mendoza, Argentina. 2013.
  • Valeria C Fuertes, Christian F A Negre, M Belén Oviedo, Franco P Bonafé, Fabiana Y Oliva, Cristián G Sánchez: A theoretical study of the optical properties of nanostructured TiO(2).. Journal of Physics Condensed Matter 03/2013; 25(11):115304.
  • R. Onnainty, E.M. Schenfeld, M.A. Quevedo, M.A. Fernández, M.R. Longhi, G.E. Granero. “Characterization of the hydrochlorothiazide: β-cyclodextrin inclusion complex. Experimental and theoretical methods”. Journal of Physical Chemistry B,  (2013), 117, 206-217.

2012

  • F.A. Soria, E.M. Patrito, P. Paredes-Olivera, "Oxidation of Hydrogenated Si(111) by a Radical Propagation Mechanism", J. Phys. Chem. C, 2012, 116 (46), pp 24607–24615.
  • F.P. Cometto, P. Paredes Olivera, E.M. Patrito, G. Zampieri, H. Ascolani, "Electrochemical, High-Resolution Photoemission Spectroscopy and VDW-DFT Studt of the Thermal Stability of Benzenethinol and Benzeneselenol Monolayers on Au(111)", Langmuir 2012, 28, 13624-35.
  • M.S. Gualdesi, M.C Briñón, M.A. Quevedo.“Intestinal Permeability of Lamivudine (3TC) and two Novel 3TC Prodrugs. Experimental and Theoretical Analyses”. European Journal of Pharmaceutical Sciences, (2012), 47, 965-978.
  • M.B. Oviedo, X. Zarate, C.F.A. Negre, E. Schott, R. Arratia-Pérez, B. Oviedo, C.G. Sánchez: Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells. Journal of Physical Chemistry Letters 08/2012; 3:2548.
  • C.F.A. Negre, V.C. Fuertes, M.B. Oviedo, F.Y. Oliva, C.G. Sánchez: Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex. The Journal of Physical Chemistry C. 06/2012.