Total 224 results found.
Tag: All Publications Ordering
Stjernschantz E., Marelius J., Medina C., Jacobsson M., Vermeulen N.P.E., Oostenbrink C. Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method. J. Chem. Inf. Model. 46 (2006) pp: 1972-1983.
Liempd S.M., Kool J., Niessen W.M., Elswijk D.E., Irth H., Vermeulen N.P.E. On-line Formation, separation and estrogen receptor affinity screening of cytochrome P450-derived metabolites of selective estrogen receptor modulators. Drug Metb. Dispos. In press (2006) Pubmed
Oostenbrink C., van Gunsteren W.F. Calculating zeros: non-equilibrium free energy calculations. Chem. Phys. 323 (2006) pp: 102-108.
Gurer-Orhan H., Orhan H., Vermeulen N.P.E., Meerman J.H. Screening the oxidative potential of several mono- and dihalogenated biphenyls and biphenyl ethers in rat hepatocytes. Comb. Chem. High Throughput Screen. 9 (2006) pp: 449-454. Pubmed
Van Vugt-Lussenburg B.M.A., Damsten M.C., Maasdijk D.M., Vermeulen N.P.E., Commdandeur J.N.M. Heteroropic and homotropic cooperativity by a drug-metabolising mutant of cytochrome P450 BM3. Biochem. Biophys. Res. Commun. 346 (2006) pp: 810-818. Pubmed
de Graaf C., Oostenbrink C., Keizers P.H.J., van der Wijst T., Jongejan A., Vermeulen N.P.E. Catalytic site prediction and virtual screenig of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J.Med.Chem. 20 (2006) pp: 2417-2430. Pubmed
Vermeulen N.P.E. Human-based alternatives to animal experiments: is "Replacement"credible? Environm. Toxicol. Pharmacol. 21 (2006) pp: 119.
Hritz J., Zoldak G., Sedlak E. Cofactor assisted gating mechanism in the active site of NADH oxidase from Thermus thermophilus. Proteins 64 (2006) pp: 465-476. Pubmed
Bonifacio A., Keizers P.H.J., Commandeur J.N.M., Robert B., Vermeulen N.P.E., Gooijer C., van der Zwan G. Binding of bufuralol, dextromethorphan, and 3,4 methylenedioxymethylamphetamine to wild-type and F 120A mutant cytochrome P450 2D6 studied by resonance Raman spectroscopy. Biochem. Biophys. Res. Commun. 34 (2006) pp: 772-779. Pubmed
Stortelder A. , Keizers P.H.J., Oostenbrink C., De Graaf C., De Kruijf P., Vermeulen N.P.E., Gooijer C., Commandeur J.N.M., van der Zwan G. Binding of 7-methoxy-4-(aminomethyl)-coumarin to wild-type and W128F mutant cytochrome P450 2D6 studied by time-resolved fluorescence spectroscopy. Biochem. J. 393 (2006) pp: 635-643. Pubmed
Orhan H., Gurer-Orhan H., Vriese E., Vermeulen N.P.E., Meerman J.H.N. Application of lipid peroxidation and protein oxidation biomarkers for oxidative damage in mammalian cells. A comparison with two fluorescent probes. Toxicol In Vitro 20 (2006) pp: 1005-1013. Pubmed
van Waterschoot R.A.B., Keizers P.H.J., de Graaf C., Vermeulen N.P.E., Tschirret-Guth R.A. Topological role of cytochrome P450 2D6 active site residues. Archives of Biochem. and Biophys. 447 (2006) pp: 53-58. Pubmed
Onderwater R.C.A., Rettie A.E., Commandeur J.N.M., Vermeulen N.P.E. Bioactivation of N-substituted N'-(4-imidazole-ethyl)thioureas by human FMO1 and FMO3. Xenobiotica 36 (2006) pp: 645-657. Pubmed
Kool J., Ramautar R., van Liempd S.M., Beckman J., de Kanter F.J.J., Meerman J.H.N., Schenk T., Irth H, Commandeur J.N.M., Vermeulen N.P.E. Rapid On-line Profiling of Estrogen Receptor Binding Metabolites of Tamoxifen. J. Med. Chem. 49 (2006) pp: 3287-3292. Pubmed
Reinen J, Vriese E, Glatt H, Vermeulen NPE. Development and validation of a fluorescence HPLC-based screening assay for inhibition of human estrogen sulfotransferase. Anal Biochem. 2006 Oct 1; 357(1): 85-92.
Bader A.N., van Dongen M.M., van Lipzig M.M.H., Kool J., Meerman J.H.N., Ariese F., Gooijer C. The chemical interaction between the estrogen receptor and monohydroxy-benzo[a]pyrene derivatives studied by fluorescence line-narrowing spectroscopy. Chem. Res. Toxicol. 18 (2005) pp: 1405-1412. Pubmed
Oostenbrink C., van Gunsteren W.F. Free energies of ligand binding for structurally diverse compounds. Proc. Natl. Acad. Sci. USA. 102 (2005) pp: 6750-6754. Pubmed
Oostenbrink C., van Gunsteren W.F. Efficient calculation of many stacking and pairing free energies in DNA from a few molecular dynamics simulations. Chemistry 18 (2005) pp: 4340-4348. Pubmed
Oostenbrink C., Soares T.A., van der Vegt N.F.A., van Gunsteren W.F. Validation of the 53A6 GROMOS force field. Eur. Biophys. J. 34 (2005) pp: 273 - 284. Pubmed
Christen M., Bakowies D., Baron R., Bürgi R., Geerke D., Heinz T., Hünenberger P., Kastenholz M., Kräutler V., Oostenbrink C., Peter C., Trzesniak D., van Gunsteren W.F. The GROMOS software for biomolecular simulation: GROMOS05. J. Comput. Chem. 26 (2005) pp: 1719 - 1751. Pubmed
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