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Publicaciones en revistas

  • David Fernández; Joaquín Ortega-Castro; Juan Frau, "Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathologicalcrystallization inhibition and the bone antiresorptive action", "Applied Surface Science", Volumen 392, Páginas 204-214, 2017. Artículo.
  • Fernández, D.; Ortega-Castro J.; Frau, J., "Theoretical study of the deposition and adsorption bisphosphonates on the 001 hydroxyapatite surface: implications in the pathological crystallization inhibition and the bone antiresorptive action", "Applied Surface Science", Volumen 392, Páginas 204-214, 2017. Artículo.
  • Frau, J.; Ramis, R.; Glossman-Mitnik, D., "Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Theoretical Chemistry Accounts", Volumen 136, Páginas 39-46, 2017. Artículo.
  • D. Fernández; J. Ortega-Castro; J. Frau, "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", "Applied Surface Science", Volumen 408, Páginas 110-116, 2017. Artículo.
  • Laura Mariño; Carlos Andrés Maya- Aguirre; Kris Pauwels; Bartolomé Vilanova; Joaquín Ortega-Castro; Juan Frau; Josefa Donodo & Miquel Adrover, "Glycation of Lysozyme by Glycolaldehyde Provides New Mechanistic Insights in Diabetes-Related Protein Aggregation", "Acs Chemical Biology", Volumen 12, Número 6, Páginas 1152-2017, 2017. Artículo.
  • D. Fernández; R. Ramis; J. Ortega-Castro; R. Casasnovas; B. Vilanova; J. Frau, "New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs", "Journal of Computer-Aided Molecular Design", Volumen 31, Páginas 675-688, 2017. Artículo.
  • Frau, J.; Glossman-Mitnik D., "Comparative study of the chemical reactivity of helical peptide models for protein glycation" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Computational Chemistry", Volumen 5, Páginas 65-73, 2017. Artículo.
  • Frau, J.; Hernández-Haro, N.; Glossman-Mitnik D., "Computational prediction of the pKas of small peptides through conceptual DFT descriptors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Chemical Physics Letters", Volumen 671, Páginas 138-141, 2017. Artículo.
  • Frau, J.; Glossman-Mitnik D., "A conceptual DFT study of the molecular properties of glycating carbonyl compounds" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Chemistry Central Journal", Volumen 11, Páginas 8-16, 2017. Artículo.
  • Frau, J.; Glossman-Mitnik D., "Conceptual DFT descriptors of amino acids with potential corrosion inhibition properties calculated with the latest Minnesota Density Functionals" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Frontiers In Chemistry", Volumen 5, Páginas 16-24, 2017. Artículo.
  • Frau, J.; Muñoz, F.; Glossman-Mitnik D., "Aplication of DFT concepts to the study of the chemical reactivity of some resveratrol derivatives through the assessment of the validity of the 'Koopmans in DFT' (KID) procedure" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Journal Of Theoretical & Computational Chemistry", Volumen 16, Páginas 1750006-1-1750006-13, 2017. Artículo.
  • Frau, J.; Glossman-Mitnik D., "Chemical reactivity theory study of advanced glycation endproduct inhibitors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Molecules", Volumen 22, Páginas 226-235, 2017. Artículo.
  • Sastre, S.; Frau, J.; Glossman-Mitnik D., "Computational Prediction of the protonation sites of Ac-Lys-(Ala)n-Lys-NH2 peptides through conceptual DFT descriptors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Molecules", Volumen 22, Páginas 458-468, 2017. Artículo.
  • Ramis, R.; Ortega-Castro, J.; Vilanova, B.; Adrover, M.; Frau, J., "Copper(II) binding sites in N-terminally acetylated α-synuclein: a theoretical rationalization", "Journal of Physical Chemistry A", Volumen 121, Páginas 5711-5719, 2017. Artículo.
  • P. Sanchis; M. Adrover, "Phytate: A Pharmacological Swiss Army Knife with Potential against Protein Glycation", "Current Trends in Biomedical Engineering & Biosciences", Volumen 5, Número 4, Páginas 555667--, 2017. Artículo.
  • R. Casasnovas; V. Limongelli; P. Tiwary; P. Carloni; M. Parrinello, "Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations", "Journal of the American Chemical Society", Volumen 139, Número 13, Páginas 4780-4788, 2017. Artículo.
  • A. Bochicchio; S. Jordaan; V. Losasso; S. Chetty; R. Casasnovas Perera; E. Ippoliti; S. Barth; P. Carloni, "Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation", "Biomedicines", Volumen 5, Número 1, Páginas 9, 2017. Artículo.
  • Halder, S.; Mondal, J.; Ortega-Castro, J.; Frontera, A.; Roy, P., "A Ni-based MOF for selective detection and removal of Hg2+ in aqueous medium: a facile strategy", "Dalton Transactions", Volumen 46, Páginas 1943-1950, 2017. Artículo.
  • Kariem, M.; Yawer, M.; Kumar, M.; Sheikh, H. N.; Sood, P.; Frontera, A.; Ortega-Castro, J., "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, luminescence and magnetic properties", "Polyhedron", Volumen 134, Páginas 153-165, 2017. Artículo.
  • 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, "Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor", "International Journal of Biological Macromolecules", Volumen 98, Páginas 664-675, 2017. Artículo.
  • R. Ramis; J. Ortega-Castro; B. Vilanova; M. Adrover; J. Frau, "Copper(II) Binding Sites in N?Terminally Acetylated α?Synuclein: A Theoretical Rationalization", "Journal of Physical Chemistry A", Volumen 121, Páginas 5711-5719, 2017. Artículo.
  • Halder, S.; Dey, A.; Bhattacharjee, A.; Ortega-Castro, J.; Frontera, A.; Ray, P. P.; Roy, P., "A Cd(II)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies", "Dalton Transactions", Volumen 46, Páginas 11239-11249, 2017. Artículo.