QUÍMICA FÍSICA

2008

1. 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification

   Journal of Mathematical Chemistry, Vol. 44, Núm. 3, pp. 755-786

2. A DFT study of methanol dissociation on isolated vanadate groups

   Catalysis Today, Vol. 139, Núm. 3, pp. 214-220

3. A novel approach to predict aquatic toxicity from molecular structure

   Chemosphere, Vol. 73, Núm. 3, pp. 415-427

4. A novel quinoline, MT477: Suppresses cell signaling through Ras molecular pathway, inhibits PKC activity, and demonstrates in vivo anti-tumor activity against human carcinoma cell lines

   Investigational New Drugs, Vol. 26, Núm. 3, pp. 223-232

5. A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid

   Biophysical Journal, Vol. 94, Núm. 7, pp. 2443-2451

6. A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

   Journal of Physical Chemistry B, Vol. 112, Núm. 45, pp. 14260-14266

7. A salt layer model for the active anodic dissolution to passive transition of nickel in presence of chloride

   ECS Transactions

8. A supramolecularly-caged ionic iridium(III) complex yielding bright and very stable solid-state light-emitting electrochemical cells

   Journal of the American Chemical Society, Vol. 130, Núm. 45, pp. 14944-14945

9. Ab initio determination of the electron affinities of DNA and RNA nucleobases

   Journal of Chemical Physics, Vol. 129, Núm. 9

10. Accurate ab initio density fitting for multiconfigurational self-consistent field methods

    Journal of Chemical Physics, Vol. 129, Núm. 2

11. Aminopyrimidine-based donor-acceptor chromophores: Push-pull versus aromatic behaviour

    European Journal of Organic Chemistry, pp. 99-108

12. An approach to rheological and electrokinetic behaviour of lipidic vesicles covered with chitosan biopolymer

    Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 323, Núm. 1-3, pp. 149-154

13. Analysis of the decarboxylation step in mammalian histidine decarboxylase: A computational study

    Journal of Biological Chemistry, Vol. 283, Núm. 18, pp. 12393-12401

14. Aplicación de la Topología Molecular en la búsqueda de nuevos agentes activos frente a Leishmania

    Anales de la Real Academia Nacional de Farmacia, Núm. 3, pp. 345-368

15. Aplicación de la topología molecular en la predicción de la inhibición de Trypanosoma cruzi Hexokinasa y un grupo de derivados bifosfonatos

    Ars pharmaceutica, Vol. 49, Núm. 3, pp. 199-209

16. Application of molecular topology to predict the inhibition of Trypanosoma cruzi Cruzain by Thiosemicarbazones

    Internet Electronic Journal of Molecular Design, Vol. 7, Núm. 12, pp. 260-272

17. Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds

    International Journal of Pharmaceutics, Vol. 363, Núm. 1-2, pp. 78-84

18. Application of molecular topology to the prediction of the phenoloxidase inhibition by a group of benzaldehyde thiosemicarbazone and their derivatives

    Afinidad: Revista de química teórica y aplicada, Vol. 65, Núm. 538, pp. 430-436

19. Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

    Journal of Computational Chemistry, Vol. 29, Núm. 3, pp. 317-333

20. Assessing model accuracy using the homology modeling automatically (HOMA) software

    Proteins: Structure, Function and Genetics, Vol. 70, Núm. 1, pp. 105-118