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ResearchZernike (ZIAM)

Refereed academic publications of 2011

Theoretical Chemistry
  1. Akdemir, A., Rucktooa, P., Jongejan, A., van Elk, R., Bertrand, S., Sixma, T.K., Bertrand, D., Smit, A.B., Leurs, R., de Graaf, C. & de Esch, I.J.P. Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors. Bioorganic & Medicinal Chemistry 19 (20) 6107-6119 (2011)

  2. Angeli, C., Calzado, C.J., de Graaf, C. & Caballol, R. The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation. Physical Chemistry Chemical Physics 13 (32) 14617-14628 (2011)

  3. Calzado, C.J., Angeli, C., de Graaf, C. & Caballol, R. Analysis of the magnetic coupling in nitroxide organic biradicals. Theoretical Chemistry Accounts 128 (4-6) 505-519 (2011)

  4. Carvajal, M.A., Caballol, R. & de Graaf, C. Insights on the photomagnetism in copper octacyanomolybdates. Dalton Transactions 40 (28) 7295-7303 (2011)

  5. de Graaf, C. & Sousa, C. On the role of the metal-to-ligand charge transfer states in the light-Induced spin crossover in Fe(II)(bpy)(3). International Journal of Quantum Chemistry 111 (13) 3385-3393 (2011)

  6. de Graaf, C., Rein, C., Piwnica, D., Giordanetto, F. & Rognan, D. Structure-based discovery of allosteric modulators of two related class B G-protein-coupled receptors. Chemmedchem 6 (12) 2159-2169 (2011)

  7. de Kruijf, P., Lim, H.D., Roumen, L., Renjaan, V.A., Zhao, J.Q., Webb, M.L., Auld, D.S., Wijkmans, J.C.H.M., Zaman, G.J.R., Smit, M.J., de Graaf, C. & Leurs, R. Identification of an novel allosteric binding site in the CXCR2 chemokine receptor. Molecular Pharmacology 80 (6) 1108-1118 (2011)

  8. De Wachter, R., de Graaf, C., Keresztes, A., Vandormael, B., Ballet, S., Toth, G., Rognan, D. & Tourwe, D. Synthesis, biological evaluation, and automated docking of constrained analogues of the opioid peptide H-Dmt-D-Ala-Phe-Gly-NH(2) using the 4- or 5-Methyl substituted 4-Amino-1,2,4,5-tetrahydro-2-benzazepin-3-one scaffold. Journal of Medicinal Chemistry 54 (19) 6538-6547 (2011)

  9. Del Ben, M., Havenith, R.W.A., Broer, R. & Stener, M. Density functional study on the morphology and photoabsorption of CdSe nanoclusters. Journal of Physical Chemistry C 115 (34) 16782-16796 (2011)

  10. Fievez, T., De Proft, F., Geerlings, P., Weckhuysen, B.M. & Havenith, R.W.A. Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts. Catalist Today 177 3-11 (2011)

  11. Filatov, M. Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)(2)PF(6). Physical Chemistry Chemical Physics 13 (26) 12328-12334 (2011)

  12. Filatov, M. On multiferroicity of TTF-CA molecular crystal. Physical Chemistry Chemical Physics 13 (1) 144-148 (2011)

  13. Filatov, M. Theoretical study of the photochemistry of a reversible three-state bis-thiaxanthylidene molecular switch. Chemphyschem 12 (17) 3348-3353 (2011)

  14. Griffioen-Roose, S., Mars, M., Finlayson, G., Blundell, J.E. & de Graaf, C. The effect of within-meal protein content and taste on subsequent food choice and satiety. British Journal of Nutrition 106 (5) 779-788 (2011)

  15. Istyastono, E.P., Nijmeijer, S., Lim, H.D., van de Stolpe, A., Roumen, L., Kooistra, A.J., Vischer, H.F., de Esch, I.J.P., Leurs, R. & de Graaf, C. Molecular determinants of ligand binding modes in the histamine H(4) receptor: Linking ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) models to in silico guided receptor mutagenesis studies. Journal of Medicinal Chemistry 54 (23) 8136-8147 (2011)

  16. Istyastono, E.P., de Graaf, C., de Esch, I.J.P. & Leurs, R. Molecular determinants of selective agonist and antagonist binding to the histamine H(4) receptor. Current Topics in Medicinal Chemistry 11 (6) 661-679 (2011)

  17. Jenneskens, L.W., Havenith, R.W.A., Soncini, A. & Fowler, P.W. Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5] paracyclophane. Physical Chemistry Chemical Physics 13 16861-16866 (2011)

  18. Kazaryan, A., Lan, Z.G., Schafer, L.V., Thiel, W. & Filatov, M. Surface hopping excited-state dynamics study of the photoisomerization of a light-driven fluorene molecular rotary motor. Journal of Chemical Theory and Computation 7 (7) 2189-2199 (2011)

  19. Maurice, R., Sivalingam, K., Ganyushin, D., Guihery, N., de Graaf, C. & Neese, F. Theoretical determination of the zero-field splitting in copper acetate monohydrate. Inorganic Chemistry 50 (13) 6229-6236 (2011)

  20. Negodaev, I., de Graaf, C., Caballol, R. & Lukov, V.V. On the magnetic coupling in asymmetric bridged Cu(II) dinuclear complexes: The influence of substitutions on the carboxylato group. Inorganica Chimica Acta 375 (1) 166-172 (2011)

  21. Negodaev, I., Queralt, N., Caballol, R. & de Graaf, C. Theoretical study of the magnetic exchange interaction in catena-mu-Tris[oxalato(2-)-O(1),O(2);O(3),O(4)]-dicopper complex with interlocked helical chains. Chemical Physics 379 (1-3) 109-115 (2011)

  22. Remko, M., Fitz, D., Broer, R. & Rode, B.M. Effect of metal Ions (Ni(2+), Cu(2+) and Zn(2+)) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms. Journal of Molecular Modeling 17 (12) 3117-3128 (2011)

  23. Semenova, E.V. & Filatov, M.V. Study of chromatin decondensation factors in human spermatozoids by flow cytometry. Russian Journal of Developmental Biology 42 (1) 16-24 (2011)

  24. Smeets, P.A.M., Weijzen, P., de Graaf, C. & Viergever, M.A. Consumption of caloric and non-caloric versions of a soft drink differentially affects brain activation during tasting. Neuroimage 54 (2) 1367-1374 (2011)

  25. van het Goor, L., van Duijnen, P.Th., Koper, C., Jenneskens, L.W., Havenith, R.W.A. & Hartl, F. p-dimerization of pleiadiene radical cations at low temperatures revealed by UV-vis spectroelectrochemistry and quantum theory. Journal of Solid State Electrochemistry 15 2107-2117 (2011)

  26. van Loenen, P.B., de Graaf, C., Verzijl, D., Leurs, R., Rognan, D., Peters, S.L.M. & Alewijnse, A.E. Agonist-dependent effects of mutations in the sphingosine-1-phosphate type 1 receptor. European Journal of Pharmacology 667 (1-3) 105-112 (2011)

  27. Verheij, M.H.P., de Graaf, C., de Kloe, G.E., Nijmeijer, S., Vischer, H.F., Smits, R.A., Zuiderveld, O.P., Hulscher, S., Silvestri, L., Thompson, A.J., van Muijlwijk-Koezen, J.E., Lummis, S.C.R., Leurs, R. & de Esch, I.J.P. Fragment library screening reveals remarkable similarities between the G protein-coupled receptor histamine H(4) and the ion channel serotonin 5-HT(3A). Bioorganic & Medicinal Chemistry Letters 21 (18) 5460-5464 (2011)

  28. Wijtmans, M., de Graaf, C., de Kloe, G., Istyastono, E.P., Smit, J., Lim, H., Boonnak, R., Nijmeijer, S., Smits, R.A., Jongejan, A., Zuiderveld, O., de Esch, I.J.P. & Leurs, R. Triazole ligands reveal distinct molecular features that induce histamine H(4) receptor affinity and subtly govern H(4)/H(3) subtype selectivity. Journal of Medicinal Chemistry 54 (6) 1693-1703 (2011)

  29. Zou, W.L., Filatov, M. & Cremer, D. An improved algorithm for the normalized elimination of the small-component method. Theoretical Chemistry Accounts 130 (4-6) 633-644 (2011)

  30. Zou, W.L., Filatov, M. & Cremer, D. Development and application of the analytical energy gradient for the normalized elimination of the small component method. Journal of Chemical Physics 134 (24) (2011)

Last modified:22 October 2012 2.29 p.m.