QUÍMICA FÍSICA

2000

1. A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution

   Journal of Physical Chemistry B, Vol. 104, Núm. 47, pp. 11308-11315

2. A new algorithm for the kinetic data analysis

   Chemometrics and Intelligent Laboratory Systems, Vol. 53, Núm. 1-2, pp. 1-19

3. A quantum mechanics/molecular mechanics study of the acylation reaction of TEM1 β-lactamase and penicillanate

   Journal of the Chemical Society. Perkin Transactions 2, pp. 761-767

4. A tangent formula derived from Patterson-function arguments. VII. Solution of inorganic structures from powder data with accidental overlap

   Journal of Applied Crystallography, Vol. 33, Núm. 5, pp. 1208-1211

5. A theoretical determination of the low-lying electronic states of the p- benzosemiquinone radical anion

   Journal of the American Chemical Society, Vol. 122, Núm. 25, pp. 6067-6077

6. Anti-Toxoplasma activities of 24 quinolones and fluoroquinolones in vitro: Prediction of activity by molecular topology and virtual computational techniques

   Antimicrobial Agents and Chemotherapy, Vol. 44, Núm. 10, pp. 2771-2776

7. Antibacterial activity of flavonoids against methicillin-resistant Staphylococcus aureus strains

   Journal of Theoretical Biology, Vol. 205, Núm. 2, pp. 231-240

8. Análisis fractal de la estructura terciaria de las proteínas

   Encuentros en la Biología, Núm. 64

9. Artificial neural network applied to prediction of fluorquinolone antibacterial activity by topological methods

   Journal of Medicinal Chemistry, Vol. 43, Núm. 6, pp. 1143-1148

10. Artificial neural network applied to the discrimination of antibacterial activity by topological methods

    Journal of Molecular Structure: THEOCHEM, Vol. 504, Núm. 1-3, pp. 249-259

11. BABELPDB, extracción de información en la base de datos PDB para la enseñanza

    Cadernos do Laboratorio Xeolóxico de Laxe: Revista de xeoloxía galega e do hercínico peninsular, Núm. 25, pp. 285-287

12. Binding of a fluorescent dansylcadaverine-substance P analogue to negatively charged phospholipid membranes

    International Journal of Biological Macromolecules, Vol. 27, Núm. 4, pp. 291-299

13. Charge transport in electroactive thin films investigated by ac electrogravimetry

    ACH - Models in Chemistry, Vol. 137, Núm. 2-3, pp. 269-297

14. Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 97, Núm. 17, pp. 9379-9384

15. Cure monitoring of catalysed cyanate ester resins

    Polymer International, Vol. 49, Núm. 7, pp. 735-742

16. Diffusion in the antigen - antibody reaction

    Anales de la Real Academia Nacional de Farmacia, Núm. 4, pp. 3

17. Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions

    Journal of Chemical Information and Computer Sciences, Vol. 40, Núm. 1, pp. 178-184

18. Electrochemical molecular recognition of silver cation by electropolymerised thieno[3',4':5,6][1,4]dithiino[2,3-b]quinoxaline: A joint experimental and theoretical study

    Journal of Materials Chemistry, Vol. 10, Núm. 11, pp. 2458-2465

19. Electronic excitation in a saturated chain: An MS-CASPT2 treatment of the anti conformer of n-tetrasilane

    Journal of Physical Chemistry A, Vol. 104, Núm. 37, pp. 8593-8599

20. Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives

    Journal of Materials Chemistry, Vol. 10, Núm. 11, pp. 2448-2457