Total 26 results found.
Tag: 2006 Ordering
Dolenc J., Baron R., Oostenbrink C., Koller J., van Gunsteren W.F. Configurational entropy change of netropsin and distamycin upon DNA minor-groove binding. Biophys. J. 91 (2006) pp: 1460 -1470.
Feenstra KA, Hofstetter K, Bosch R, Schmid A, Commandeur JN, Vermeulen NPE. Enantioselective substrate binding in a monooxygenase protein model by molecular dynamics and docking. Biophys J. 2006 Nov 1; 91(9): 3206-16.
Lentz O, Feenstra A, Habicher T, Hauer B, Schmid RD, Urlacher VB. Altering the regioselectivity of cytochrome P450 CYP102A3 of Bacillus subtilis by using a new versatile assay system. ChemBioChem. 2006 Feb; 7(2): 345-50.
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.
Keizers PH, Van Dijk BR, De Graaf C, Van Vugt-Lussenburg BM, Vermeulen NPE, Commandeur JNM. Metabolism of N-substituted 7-methoxy-4-(aminomethyl) -coumarins by cytochrome P450 2D6 mutants and the indication of additional substrate interaction points. Xenobiotica. 2006 Sep; 36(9): 763-71.
Van 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 Metab. Dispos. 2006 Sep; 34(9): 1640-9
Zhou Y., Oostenbrink C., Jongejan A., van Gunsteren W.F., Hagen W.R., de Leeuw S.W., Jongejan J.A. Computational study of ground state chiral induction in small peptides: Comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations. J. Comput. Chem. 27 (2006) pp: 857-867.
Vermeulen NPE. Farmacochemie in silico. Pharmac. Weekblad, 2006, 12, 418-419.
K. Anton Feenstra†, Chris de Graaf† and Nico P.E. Vermeulen. Cytochrome P450 Protein Modeling and Ligand Docking. In: 'Drug Metabolism/Drug Discovery & Development', Editor P.W. Erhardt, IUPAC-series, 2006, in press
Dolenc J., Baron R., Oostenbrink C., Koller J., van Gunsteren W.F. Configurational entropy change of netropsin and distamycin upon DNA minor-groove binding. Biophys. J. 91 (2006) pp: 1460-1470. Pubmed
van Gunsteren W.F., Bakowies D., Baron R., Chandrasekhar I., Christen M., Daura X., Gee P., Geerke D.P., Glättli A., Hünenberger P.H., Kastenholz M.A., Oostenbrink C., Schenk M., Trzesniak D., van der Vegt N.F.A., Yu H.B. Biomolecular modeling: goals, problems, perspectives. Angew. Chem. 118 (2006) pp: 4168-4198. Angew. Chem. Int. Ed. 45 (2006) pp: 4064-4092. Pubmed
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
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