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Chris Oostenbrink

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Chris Oostenbrink; Anita de Ruiter; Jozef Hritz; Nico Vermeulen
Malleability and versatility of cytochrome P450 active sites studied by molecular simulations.
Jos H M Lange; Natalia Markova; Chris Oostenbrink; Maria J P van Dongen; Jennifer Venhorst; Cathaline den Besten; Firas Bassissi; Stephanie B A de Beer; Natasja de Bruin; Jurjen Frankena; Chris G Kruse
Biophysical and physicochemical methods differentiate highly ligand-efficient human D-amino acid oxidase inhibitors.
Jozef Hritz; Tilman Läppchen; Chris Oostenbrink
Calculations of binding affinity between C8-substituted GTP analogs and the bacterial cell-division protein FtsZ.

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All Publications

2012: Chris Oostenbrink; Anita de Ruiter; Jozef Hritz; Nico Vermeulen
Malleability and versatility of cytochrome P450 active sites studied by molecular simulations.
Current drug metabolism 2012;13(2):190-6.
2011: Jos H M Lange; Natalia Markova; Chris Oostenbrink; Maria J P van Dongen; Jennifer Venhorst; Cathaline den Besten; Firas Bassissi; Stephanie B A de Beer; Natasja de Bruin; Jurjen Frankena; Chris G Kruse
Biophysical and physicochemical methods differentiate highly ligand-efficient human D-amino acid oxidase inhibitors.
European journal of medicinal chemistry 2011;46(10):4808-19.
2010: Jozef Hritz; Tilman Läppchen; Chris Oostenbrink
Calculations of binding affinity between C8-substituted GTP analogs and the bacterial cell-division protein FtsZ.
European biophysics journal : EBJ 2010;39(12):1573-80.
2010: Eva Stjernschantz; Chris Oostenbrink
Improved ligand-protein binding affinity predictions using multiple binding modes.
Biophysical journal 2010;98(11):2682-91.
2010: Eva Stjernschantz; Jelle Reinen; Walter Meinl; Beena J George; Hansruedi Glatt; Nico P E Vermeulen; Chris Oostenbrink
Comparison of murine and human estrogen sulfotransferase inhibition in vitro and in silico--implications for differences in activity, subunit dimerization and substrate inhibition.
Molecular and cellular endocrinology 2010;317(1-2):127-40.
2010: Stephanie B A de Beer; Nico P E Vermeulen; Chris Oostenbrink
The role of water molecules in computational drug design.
Current topics in medicinal chemistry 2010;10(1):55-66.
2010: Rita Santos; Jozef Hritz; Chris Oostenbrink
Role of water in molecular docking simulations of cytochrome P450 2D6.
Journal of chemical information and modeling 2010;50(1):146-54.
2009: Jozef Hritz; Chris Oostenbrink
Efficient free energy calculations for compounds with multiple stable conformations separated by high energy barriers.
The journal of physical chemistry. B 2009;113(38):12711-20.
2009: Vasanthanathan Poongavanam; Jozef Hritz; Olivier Taboureau; Lars Olsen; Flemming Steen Jørgensen; Nico P E Vermeulen; Chris Oostenbrink
Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands.
Journal of chemical information and modeling 2009;49(1):43-52.
2008: Eva Stjernschantz; Nico P E Vermeulen; Chris Oostenbrink
Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450.
Expert opinion on drug metabolism & toxicology 2008;4(5):513-27.
2008: Jozef Hritz; Chris Oostenbrink
Hamiltonian replica exchange molecular dynamics using soft-core interactions.
The Journal of chemical physics 2008;128(14):144121.
2008: Eva Stjernschantz; Barbara M A van Vugt-Lussenburg; Alois Bonifacio; Stephanie B A de Beer; Gert van der Zwan; Cees Gooijer; Jan N M Commandeur; Nico P E Vermeulen; Chris Oostenbrink
Structural rationalization of novel drug metabolizing mutants of cytochrome P450 BM3.
Proteins 2008;71(1):336-52.
2007: Jozef Hritz; Chris Oostenbrink
Optimization of replica exchange molecular dynamics by fast mimicking.
The Journal of chemical physics 2007;127(20):204104.
2007: Chris de Graaf; Chris Oostenbrink; Peter H J Keizers; Barbara M A van Vugt-Lussenburg; Jan N M Commandeur; Nico P E Vermeulen
Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations.
European biophysics journal : EBJ 2007;36(6):589-99.
2007: Barbara M A van Vugt-Lussenburg; Eva Stjernschantz; Jeroen Lastdrager; Chris Oostenbrink; Nico P E Vermeulen; Jan N M Commandeur
Identification of critical residues in novel drug metabolizing mutants of cytochrome P450 BM3 using random mutagenesis.
Journal of medicinal chemistry 2007;50(3):455-61.
2007: Chris de Graaf; Chris Oostenbrink; Peter H J Keizers; Barbara M A van Vugt-Lussenburg; Robert A B van Waterschoot; Richard A Tschirret-Guth; Jan N M Commandeur; Nico P E Vermeulen
Molecular modeling-guided site-directed mutagenesis of cytochrome P450 2D6.
Current drug metabolism 2007;8(1):59-77.
2006: Eva Stjernschantz; John Marelius; Carmen Medina; Micael Jacobsson; Nico P E Vermeulen; Chris Oostenbrink
Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method.
Journal of chemical information and modeling 2006;46(5):1972-83.
2006: Yu Zhou; Chris Oostenbrink; Aldo Jongejan; Wilfred F van Gunsteren; Wilfred R Hagen; Simon W De Leeuw; Jaap A Jongejan
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.
Journal of computational chemistry 2006;27(7):857-67.
2006: Chris de Graaf; Chris Oostenbrink; Peter H J Keizers; Tushar van der Wijst; Aldo Jongejan; Nico P E Vermeulen
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.
Journal of medicinal chemistry 2006;49(8):2417-30.
2006: Aike Stortelder; Peter H J Keizers; Chris Oostenbrink; Chris de Graaf; Petra De Kruijf; Nico P E Vermeulen; Cees Gooijer; Jan N M Commandeur; Gert van der Zwan
Binding of 7-methoxy-4-(aminomethyl)-coumarin to wild-type and W128F mutant cytochrome P450 2D6 studied by time-resolved fluorescence spectroscopy.
The Biochemical journal 2006;393(Pt 3):635-43.
2005: Peter H J Keizers; Chris de Graaf; Frans J J de Kanter; Chris Oostenbrink; K Anton Feenstra; Jan N M Commandeur; Nico P E Vermeulen
Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: in silico predictions and experimental validation.
Journal of medicinal chemistry 2005;48(19):6117-27.
2005: Chris Oostenbrink; Daniel Juchli; Wilfred F van Gunsteren
Amine hydration: a united-atom force-field solution.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(9):1800-4.