Publicaciones (78) Publicaciones en las que ha participado algún/a investigador/a

2009

  1. A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase

    Journal of Molecular Structure: THEOCHEM, Vol. 898, Núm. 1-3, pp. 115-120

  2. A deep-red-emitting perylenediimide-iridium-complex dyad: Following the photophysical deactivation pathways

    Journal of Physical Chemistry C, Vol. 113, Núm. 44, pp. 19292-19297

  3. A full conformational space analysis of bilirubin

    Journal of Molecular Structure: THEOCHEM, Vol. 911, Núm. 1-3, pp. 24-29

  4. A kinetic model for the oxidation of benzenethiol catalyzed by the [MoVIO2(O2CC(S)(C6H5)2)2]2- complex intercalated in a Zn(II)-Al(III) layered double hydroxide host

    Journal of Molecular Catalysis A: Chemical, Vol. 304, Núm. 1-2, pp. 174-179

  5. A review on molecular topology: Applying graph theory to drug discovery and design

    Naturwissenschaften, Vol. 96, Núm. 7, pp. 749-761

  6. A theoretical approach of impedance spectroscopy during the passivation of steel in alkaline media

    Electrochimica Acta, Vol. 54, Núm. 28, pp. 7222-7226

  7. A theoretical study of the low-lying excited states of thieno [3,4-b] pyrazine

    Journal of Chemical Physics, Vol. 131, Núm. 24

  8. A white-light-emitting molecule: Frustrated energy transfer between constituent emitting centers

    Journal of the American Chemical Society, Vol. 131, Núm. 39, pp. 14043-14049

  9. An electromechanical perspective on the metal/solution interfacial region during the metallic zinc electrodeposition

    Electrochimica Acta, Vol. 54, Núm. 25, pp. 6046-6052

  10. Aplicación de la topología molecular en la predicción de la presión de vapor y la actividad repelente de mosquitos de un grupo de compuestos derivados de la N, N-dietil-m-toluamida

    Afinidad: Revista de química teórica y aplicada, Vol. 66, Núm. 544, pp. 439-444

  11. Applications of bond-based 3D-chiral quadratic indices in QSAR studies related to central chirality codification

    QSAR and Combinatorial Science, Vol. 28, Núm. 11-12, pp. 1465-1477

  12. Archetype cationic iridium complexes and their use in solid-state light-emitting electrochemical cells

    Advanced Functional Materials, Vol. 19, Núm. 21, pp. 3456-3463

  13. Aromaticity of α-oligothiophenes and equivalent oligothienoacenes

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 7, pp. 1767-1775

  14. Binding of water-soluble, globular proteins to anionic model membranes

    Journal of Molecular Structure, Vol. 924-926, Núm. C, pp. 274-284

  15. Characterization of the TiSiO4 structure and its pressure-induced phase transformations: Density functional theory study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 80, Núm. 9

  16. Chitosomes loaded with cranberry proanthocyanidins attenuate the bacterial lipopolysaccharide-induced expression of iNOS and COX-2 in raw 264.7 macrophages

    Journal of Liposome Research, Vol. 19, Núm. 3, pp. 189-196

  17. Classification of complex molecules

    Studies in Computational Intelligence, Vol. 205, pp. 243-315

  18. Comparative analysis of the electrostatics of the binding of cationic proteins to vesicles: Asymmetric location of anionic phospholipids

    Analytica Chimica Acta, Vol. 654, Núm. 1, pp. 2-10

  19. Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases

    Organic and Biomolecular Chemistry, Vol. 7, Núm. 3, pp. 460-468

  20. Construct optimization for protein NMR structure analysis using amide hydrogen/deuterium exchange mass spectrometry

    Proteins: Structure, Function and Bioinformatics, Vol. 76, Núm. 4, pp. 882-894