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Joaquin Ortega Castro

Publicaciones internacionales:

  1. Synthesis, X-ray characterization and DFT studies of two polymorphs of the α,α,α,α, isomer of Tetra-p-Iodophenyl Tetramethyl Calix[4]pyrrole: on the Importance of Halogen Bonds. D. Dăbuleanu, A. Bauza, J. Ortega Castro, E. Escudero-Adan, P. Ballester, A. Frontera. Molecules (2020) Accepted.
  2. Combined experimental and computational studies on preferential CO2 adsorption over Zinc-based porous framework solid. D. Saha, S. Gayen, T. Maity, A. Frontera, J. Ortega-Castro, K. Leus, G. Wang, P. Van Der Voort, P. Brandao, S. Koner. New Journal of Chemistry (2020) Accepted.
  3. Influence of 2-amino-4-methylpyridine and 2-aminopyrimidine ligands on the malonic acid-Cu(II) system: Insights through supramolecular interactions and photoresponse properties. T. Mandal, A. Dey, S.K. Seth, J. Ortega-Castro, A. L. Rheingold, P.P. Ray, A. Frontera, S. Mukhopadhyay ACS OMEGA (2019) Accepted.
  4. Synthesis, Reactivity, X-Ray characterization and Docking studies of N7/N9-(2-pyrimidyl)-Adenine derivatives. D. Martínez, A. Pérez, S. Cañellas, I. Silió, A. Lancho, A. García-Raso, J. J. Fiol, A. Terrón, M. Barceló-Oliver, J. Ortega-Castro, A. Frontera. Journal of Inorganic Biochemistry (2020) 203, 110879.
  5. Photosensitive Schottky barrier diode behavior of a semiconducting Co(III)-Na complex with a compartmental Schiff base ligand. K. Ghosh, S. Sil, P.P. Ray, J. Ortega-Castro, A. Frontera, S. Chattopadhyay. RSC Advances (2019) 9, 34710-34719.
  6. Compressibility of 2M1 Muscovite-Phlogopite series Minerals. A. Hernández-Laguna, C. Pérez del Valle, N. Hernández-Haro, J. Ortega-Castro, D. Muñoz-Santiburcio, I. Vidal, A. Sanchez-Navas, E. Escamilla-Roa, C. I. Sainz-Díaz. Journal of Molecular Modeling (2019) 25, 341.
  7. How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity. R. Ramis, J. Ortega-Castro, C. Caballero, R. Casasnovas, A. Cerrillo, B. Vilanova, M. Adrover, J. Frau. Antioxidants (2019) 8, 344. 
  8. Structure, Photo Response Properties and Biological Activity of Dicyano-substituted 4-Aryl-2-Pyridone Derivatives. T. Mandal, S. Pathak, A. Dey, Md. M. Islam, S. K. Seth, A. Al Masum, J. Ortega-Castro, P. P. Ray, A. Frontera, S. Mukhopadhyay. ACS Omega. (2019) 4, 7200-7212.
  9. A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein. R. Ramis, J. Ortega-Castro, R. Casasnovas, L. Mariño,  B. Vilanova, M. Adrover, J. Frau.   Journal of Chemical Information and Modeling (2019) 59, 1458-1471.
  10. Structures, Photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts. T. Mandal, S. Pathak, D. Sudipta, A. Dey, Md. Islam, S. Konar, J. Ortega-Castro, S. Seth, P. Ray, A. Frontera, S. Mukhopadhyay. RSC Advances (2019) 9 9663-9677.
  11. Does glycation really distort the peptide alpha-helicity? L. Mariño, R. Casasnovas, R. Rafael, B. Vilanova, J. Ortega-Castro, J. Frau, M. Adrover. International Journal of Biological Macromolecules (2019) 129 254-266.
  12. A DFT study of the free-radical scavenging activity of aminogunidine. Comparison with its reactive carbonyl compound and metal scavenging activities. R. Ramis, R. Casasnovas, L. Mariño, J. Frau, M. Adrover, B. Vilanova, N. Mora-Diez,  J. Ortega-CastroInternational Journal of Quantum Chemistry (2019) e25911.
  13. DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study. N. Hernández-Haro, J. Ortega-Castro, Y. B. Martynov, R. G. Nazmitdinov, A. Frontera. Chemical Physics (2019) 516 225-231.
  14. Enhanced photosensitive Schottky diode behavior of pyrazine over 2-aminopyrimidine ligand in copper (II)-phtalate MOFs: experimental and theoretical rationalization. A. Hossain, A. Dey, S. K. Seth, P. P. Ray, P. Ballester, R. G. Pritchard, J. Ortega-Castro, A. Frontera, S. Mukhopadhyay. ACS OMEGA (2018) 3 9160-9171.
  15. An experimental and computational investigations of photosensitive Schottky diode property of an azobenzene based small organic molecule. S. Banerjee, A. Dey, P. Ghorai, P. Brandao, J. Ortega-Castro, A. Frontera, P. P. Ray, A. Saha. New Journal of Chemistry, (2018) 42 13430-13441.
  16. Nickel(II) based homo- vs heterometallic 1D coordination polymers derived from a novel-6-aminouracil building block: structures, topologies, non-covalent interactions, magnetism, and antibacterial activity.  A. Purkayastha, D. Debnath, M. Majumder, J. Ortega-Castro, A. M. Kirillov, R. Ganguly, J. Klak, A. Frontera, T. Kumar Misra. Inorganica Chimica Acta, (2018) 482 384-394.
  17. Two Zn(II) based metal complexes of new pyrimidine derived ligand: Anion dependent structural variations and charge transport property analysis. S. Konar, A. Dey, S.R. Choudhury, K. Das, S. Chatterjee, P.P. Ray, J. Ortega-Castro, A. Frontera, S. Mukhopadhyay Journal of Physical Chemistry C, (2018), 122, 8724-8734.
  18. A systematic DFT study of some plausible Zn(II) and Al(III) interaction sites in N-terminally acetylated alpha-synuclein. R. Ramis, J. Ortega-Castro, M. Adrover, B. Vilanova, J. Frau. Journal of Physical Chemistry A, (2018) 122, 690-699.
  19. The development of a promising photosensitive Schottky barrier diode using a novel Cd(II) based coordination polymer. P. Ghorai, A. Dey, P. Brandao, J. Ortega-Castro, A. Bauza, A. Frontera, P. Ray, A. Saha. Dalton Transactions (2017), 46, 13531.
  20. A Cd(II)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies. S. Halder, A. Dey, A. Bhattacharjee, J. Ortega-Castro, A. Frontera, P.P. Ray, P. Roy. Dalton Transactions (2017), 46, 11239 .
  21. Cu(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization. R. Rafael, J. Ortega-Castro, B. Vilanova, M. Adrover, J. Frau. Journal of Physical Chemistry A, (2017), 121, 5711-5719.
  22. New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs. D. Fernández, R. Ramis, J.Ortega-Castro, R. Casasnovas, B. Vilanova, J. Frau. Journal of Computer-Aided Molecular Design, (2017), 31, 675-688.
  23. Supramolecular coordination polymers of La(III), Ce(III), Sm(III), Gd(III) and Eu(III) decorated with rigid 5-hydroxy-1,3-benzenedicarboxylate and flexible hexane-1,6-dicarboxylate linkers: Syntheses, structures, DFT study, luminescene and magnetic properties. M. Kariem, M. Yawer, M. Kumar, H. N. Sheikh, P. Sood, A. Frontera, J. Ortega-Castro. Polyhedron, (2017), 134, 153-165.
  24. Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP(001) surface. D. Fernández, J. Ortega-Castro, J. Frau. Applied Surface Science (2017), 408, 110-116.
  25. Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor. B. Vilanova, D. Fernández, R. Casasnovas, A.M. Pomar, J.R. Alvarez-Idaboy, N. Hernández-Haro, A. Grand, M. Adrover, J. Donoso, J. Frau, F. Muñoz, J. Ortega-Castro. International Journal of Biological Macromolecules. (2017), 98, 664-675 .
  26. A Ni-based MOF for selective detection and removal of Hg(II) in aqueous medium: a facile strategy.  S. Halder, J. Mondal, , J. Ortega-Castro, A. Frontera, P. Roy. Dalton Transactions  (2017), 46, 1943-1950.
  27. Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface. Implications in the pathological crystallization inhibition and the bone antiresorptive action. D. Fernández, J. Ortega-Castro, J. Frau. Applied Surface Science (2017), 392, 204-214.
  28. Irradiaton specified conformational change in small organic compound and its effect on electrical properties. S. Halder, A. Dey, J. Ortega-Castro, A. Frontera, P.P. Roy, P. Roy. Journal of Physical Chemistry C (2016), 120, 25557-25563.
  29. Copper(II) pseudohalide complexes with isomeric N2O donor Schiff base ligands: Synthesis, characterization and molecular dynamics simulations of interactions with DNA. S. Jana, R. Chandra Santra, A. Frontera, M.G.B. Drew, J. Ortega-Castro, D. Fernández, S. Das, S. Chattopadhyay. Chemistry Select (2016), 1 (3) 448-455.
  30. Compressibility of 2M1 muscovite-paragonite series minerals: A computational study to 6GPa. N. Hernández-Haro, D. Muñoz-Santiburcio, C. Pérez del Valle, J. Ortega-Castro, C. I. Sainz-Díaz, C. J. Garrido, A. Hernández-Laguna. American Mineralogist (2016), 101 (5) 1207-1216.
  31. Application of a novel 2D cadmium(II)-MOF in the formation of a photo-switch with substancial on-off ratio. S. Roy, A. Dey, P.P. Ray, J. Ortega-Castro, A. Frontera and S. Chattopadhyay. Chemical Communications (2015), 51 12974-12976.
  32. Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition. D. Fernández, J. Ortega-Castro, L. Mariño, J. Perello, J. Frau. Journal of Computer-Aided Molecular Design (2015), 29 (7), 667-680.
  33. Non-enzymatic reactions above phospholipid surfaces of biological membranes. Reactivity of phospholipids and their oxidation derivatives. C. Solís-Calero, J. Ortega-Castro, J. Frau, F. Muñoz. Oxidative Medicine a Cellular Longevity (2015), 319595.
  34. Scavenger Mechanism of Methylglyoxal by Metformin. A DFT Study.  C. Solís-Calero, J. Ortega-Castro, J. Frau, F. Muñoz. Theoretical Chemistry Accounts (2015), 134 :48.
  35. A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(eps)-(carboxymethyl)lysine from glyoxal and L-lysine.  C. Solís-Calero, J. Ortega-Castro, A. Henández-Laguna, J. Frau, F. Muñoz. Physical Chemistry Chemical Physics (2015), 17 8210-8222.
  36. Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models.  N. Hernández-Haro, J. Ortega-Castro, M. Pruneda, C.I. Sainz-Díaz, A. Henández-Laguna. Journal of Molecular Modeling (2014), 20 (9) 2402.
  37. Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles.  R. Casasnovas, J. Ortega-Castro, J. Frau, J. Donoso, F. Muñoz. Review in International Journal of Quantum Chemistry. (2014), 114 1350-1363.
  38. Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and Monte Carlo methods. E. Palin, M. Dove, S. Redfern J. Ortega-Castro, C.I. Sainz-Díaz, A. Hernández-Laguna. Review in International Journal of Quantum Chemistry (2014), 114 1257-1286.
  39. DFT Study of the Mechanism of the Reaction of Aminoguanidine with Methylglyoxal. C. Solis-Calero, J. Ortega-Castro, A. Hernández-Laguna, F. Muñoz. Journal of Molecular Modeling (2014), 20 (4) 2202.
  40. Human FPPs inhibition by nitrogen bisphosphonates. A 3D-QSAR study. D. Fernández, J. Ortega-Castro , J. Frau. Journal of Computer Aided Molecular Design (2013), 27 , 739-754.
  41. Theoretical calculations of stability constants and pKa values of metal complexes in solution. Application to Pyridoxamine-Copper(II) complexes and their biological implications in AGE inhibition. R. Casasnovas, J. Ortega-Castro , J. Donoso, F. Muñoz. Physical Chemistry Chemical Physics (2013), 15 , 16303-16313.
  42. A DFT Study of the Amadori rearrangement above a Phosphatidylethanolamine surface. Comparison to reactions in aqueous environment.  C. Solís-Calero, J. Ortega-Castro , A. Hernández-Laguna, F. Muñoz. Journal of Physical Chemistry C (2013), 117 , 8299-8309.
  43. C-H Activation in Pyridoxal-5'-phosphate and Pyridoxamine-5'-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study. R. Casasnovas, J. Frau, J. Ortega-Castro , J. Donoso, F. Muñoz. The Journal of Physical Chemistry B (2013), 117 , 2339-2347.
  44. Computational study of elastic behaviour of the 2M1 Muscovite-Paragonite series. N. Hernández-Haro, J. Ortega-Castro, C. Pérez del Valle, D. Muñoz-Santiburcio, C.I. Sainz-Díaz, A. Hernández-Laguna. American Mineralogist (2013), 98 , 4, 651-664.
  45. A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine. C. Solis-Calero, J. Ortega-Castro, A. Hernández-Laguna, F. Muñoz. Theor Chem Acc (2012), 131 ,1263.
  46. C-H Activation in Pyridoxal-5'-Phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study.  R. Casasnovas, M. Adrover, J. Ortega-Castro, J. Frau, J. Donoso, F. Muñoz. Journal of Physical Chemistry B (2012), 116 10665.
  47. High- and Low-Spin Fe(III) Complexes of Various AGE Inhibitors.  J. Ortega-Castro, J. Frau, R. Casasnovas, D. Fernández, J. Donoso, F. Muñoz. Journal of Physical Chemistry A (2012), 116 2916-2971.
  48. Formation of Schiff bases of O-phosphorylethanolamine and O-phospho-DL-serine with pyridoxal 5'-phosphate. Experimental and theoretical studies. B. Vilanova, J. Gallardo, C. Caldés, M. Adrover, J. Ortega-Castro, F. Muñoz, J. Donoso. Journal of Physical Chemistry A (2012), 116 , 1897-1905.
  49. DFT Study on Amino-Phospholipids Surface Mediated Decomposition of Hydrogen Peroxide. C. Solis-Calero, J. Ortega-Castro, F. Muñoz. Journal of Physical Chemistry C (2011), 115 , 22945-22953.
  50. Influence of the exchangeable cation on the adsorption of 2-nitro-1-propanol on smectites surface models.  D. Muñoz-Santiburcio, J. Ortega-Castro, F.J. Huertas, A. Hernández-Laguna. Chemical Physics Letters (2011), 515 , 49-55.
  51. Avoiding gas phase calculations in theoretical pKa predictions. R. Casasnovas, D. Fernández, J. Ortega-Castro, J. Frau, J. Donoso, F. Muñoz. Theor. Chem. Acc. (2011), 130, 1-13.
  52. The Hydrolysis of a Chlorambucil Analogue. A DFT Study. F. Pineda, J. Ortega-Castro, J. Alvarez-Idaboy, J. Frau, B. Cabrera, J.C. Ramirez, J. Donoso, F. Muñoz. Journal of Physical Chemistry A (2011), 115, 2359-2366.
  53. Reactivity of a Phospholipid Monolayer Model under Periodic Boundary Conditions. A DFT Study of the Schiff Base Formation between Phosphatidylethanolamine and Acetaldehyde. C. Solis-Calero, J. Ortega-Castro, F. Muñoz. Journal of Physical Chemistry B (2010), 114, 15879-15885.
  54. DFT Studies on Schiff Base Formation of Vitamin B6 Analogues. Reaction between a Pyridoxamine-Analogue and Carbonyl Compounds.  J. Ortega-Castro, M. Adrover, J. Frau, A. Salvà, J. Donoso, F. Muñoz. Journal of Physical Chemistry A (2010), 114, (13), 4634-4640.
  55. Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates. J. Ortega-Castro, N. Hernández-Haro, M.T. Dove, A. Hernández-Laguna, C.I. Sainz-Díaz. American Mineralogist. (2010), 95, 209-220.
  56. High-pressure behavior of 2M1 muscovite.  J. Ortega-Castro, N. Hernández-Haro, V. Timón, C.I. Sainz-Díaz, A. Hernández-Laguna. American Mineralogist. (2010) 95, 249-259.
  57. Simplification of the CBS-QB3 Method for Predicting Gas-Phase Deprotonation Free Energies. R. Casasnovas, J. Frau, J. Ortega-Castro, A. Salvà, J. Donoso, F. Muñoz. International Journal of Quantum Chemistry. (2010), 110, 323-330.
  58. Cu2+ complexes of some AGE inhibitors. J. Ortega-Castro, M. Adrover, J. Frau, J. Donoso, F. Muñoz. Chemical Physics Letters. (2009), 475, 277-284.
  59. Absolute and relative pka calculations of mono and diprotic pyridines by quantum methods. R. Casasnovas, J. Frau, J. Ortega-Castro, A. Salvà, J. Donoso, F. Muñoz. Journal of Molecular Structure-Theochem (2009), 912, 5-12.
  60. Crystal structure and hydroxyl group vibrational frequencies of phyllosilicates by DFT methods. J. Ortega-Castro, N. Hernández-Haro, D. Muñoz-Santiburcio, A. Hernández-Laguna, C.I. Sainz-Díaz. Journal of Molecular Structure: THEOCHEM. (2009), 912, 82-87.
  61. Theoretical study of the adsorption of 2-nitro-1-propanol on smectite. D. Muñoz-Santiburcio, J. Ortega-Castro, C. I. Sainz-Díaz, F. J. Huertas, A. Hernández-Laguna. Journal of Molecular Structure: THEOCHEM. (2009), 912, 95-104.
  62. Chelating power of LR-74, a new AGE-inhibitor. J. Ortega-Castro, M. Adrover, J. Frau, J. Donoso, F. Muñoz. Chemical Physics Letters. (2008), 465, 120-125.
  63. DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates. J. Ortega-Castro, N. Hernández-Haro, A. Hernández-Laguna, C.I. Sainz-Díaz.Clay Minerals. (2008), 43, 351-361.
  64. Soft Coulomb Hole method applied to molecules. J. Ortega-Castro, L. Alfonso-Méndez, P. Otto, A. Hernández-Laguna.International Journal of Quantum Chemistry. (2007), 107, 1046-1059.
  65.  

    Publicaciones nacionales:

  66. A Blended Learning Project in General Chemistry for Undergraduate Levels in Chemistry and Biochemistry Degrees. J. Donoso, J. Ortega-Castro, B. Vilanova, J. Frau, F. Muñoz.Proceeding of Edulearn10 Conference (2010), 761-769.
  67. Aproximación Teórica sobre la Energética de la Estabilidad en Structuras de Schwertmannita. V. Timón, C. Ayora, M. Cobían, N. Hernández Haro, J. Ortega-Castro, A. Hernández-Laguna. Revista de la Sociedad Española de Mineralogía. (2008) 8, 241-242.
  68. Estudio ab initio de la Influencia de las Sustituciones Isomórficas de Ge y Ga en la Estructura de Bandas de Filosilicatos 2:1 Dioctaédricos. V. Timon, N. Hernández-Haro, J . Ortega-Castro, A. Hernández Lagua, C.I. Sáinz Díaz. Revista de la Sociedad Española de Mineralogía. A. (2008), 8, 243-244.
  69. Distribuciones catiónicas binarias en la capa octaédrica de filosilicatos 2:1 dioctaédricos por métodos mecano-cuánticos. J. Ortega-Castro, M.T. Dove, A. Hernández-Laguna, C.I Sainz-Díaz.Revista de la Sociedad Española de Mineralogía. (2006), 6, 337-339.