Chris Oostenbrink
Chris Oostenbrink
Adresă de e-mail confirmată pe boku.ac.at
Citat de
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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force‐field parameter sets 53A5 and 53A6
C Oostenbrink, A Villa, AE Mark, WF Van Gunsteren
Journal of computational chemistry 25 (13), 1656-1676, 2004
An automated force field topology builder (ATB) and repository: version 1.0
AK Malde, L Zuo, M Breeze, M Stroet, D Poger, PC Nair, C Oostenbrink, ...
Journal of chemical theory and computation 7 (12), 4026-4037, 2011
Molecular dynamics simulations
T Hansson, C Oostenbrink, WF van Gunsteren
Current opinion in structural biology 12 (2), 190-196, 2002
The GROMOS software for biomolecular simulation: GROMOS05
M Christen, PH Hünenberger, D Bakowies, R Baron, R Bürgi, DP Geerke, ...
Journal of computational chemistry 26 (16), 1719-1751, 2005
Biomolecular modeling: goals, problems, perspectives
WF Van Gunsteren, D Bakowies, R Baron, I Chandrasekhar, M Christen, ...
Angewandte Chemie International Edition 45 (25), 4064-4092, 2006
Validation of the 53A6 GROMOS force field
C Oostenbrink, TA Soares, NFA Van Der Vegt, WF Van Gunsteren
European Biophysics Journal 34, 273-284, 2005
New interaction parameters for charged amino acid side chains in the GROMOS force field
MM Reif, PH Hünenberger, C Oostenbrink
Journal of chemical theory and computation 8 (10), 3705-3723, 2012
A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field
I Chandrasekhar, M Kastenholz, RD Lins, C Oostenbrink, LD Schuler, ...
European Biophysics Journal 32, 67-77, 2003
An improved nucleic acid parameter set for the GROMOS force field
TA Soares, PH Hünenberger, MA Kastenholz, V Kräutler, T Lenz, RD Lins, ...
Journal of computational chemistry 26 (7), 725-737, 2005
GROMOS++ software for the analysis of biomolecular simulation trajectories
AP Eichenberger, JR Allison, J Dolenc, DP Geerke, BAC Horta, K Meier, ...
Journal of chemical theory and computation 7 (10), 3379-3390, 2011
The role of water molecules in computational drug design
S de Beer, NPE Vermeulen, C Oostenbrink
Current topics in medicinal chemistry 10 (1), 55-66, 2010
Exploring genetic suppression interactions on a global scale
J Van Leeuwen, C Pons, JC Mellor, TN Yamaguchi, H Friesen, ...
Science 354 (6312), aag0839, 2016
Estimating entropies from molecular dynamics simulations
C Peter, C Oostenbrink, A Van Dorp, WF Van Gunsteren
The Journal of chemical physics 120 (6), 2652-2661, 2004
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking
C De Graaf, C Oostenbrink, PHJ Keizers, T Van Der Wijst, A Jongejan, ...
Journal of medicinal chemistry 49 (8), 2417-2430, 2006
A fast and sensitive activity assay for lytic polysaccharide monooxygenase
E Breslmayr, M Hanľek, A Hanrahan, C Leitner, R Kittl, B ©antek, ...
Biotechnology for biofuels 11, 1-13, 2018
Identification of critical residues in novel drug metabolizing mutants of cytochrome P450 BM3 using random mutagenesis
BMA van Vugt-Lussenburg, E Stjernschantz, J Lastdrager, C Oostenbrink, ...
Journal of medicinal chemistry 50 (3), 455-461, 2007
Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking
J Hritz, A de Ruiter, C Oostenbrink
Journal of medicinal chemistry 51 (23), 7469-7477, 2008
Improved ligand-protein binding affinity predictions using multiple binding modes
E Stjernschantz, C Oostenbrink
Biophysical journal 98 (11), 2682-2691, 2010
Free energies of ligand binding for structurally diverse compounds
C Oostenbrink, WF van Gunsteren
Proceedings of the National Academy of Sciences 102 (19), 6750-6754, 2005
Free energy calculations of protein–ligand interactions
A de Ruiter, C Oostenbrink
Current opinion in chemical biology 15 (4), 547-552, 2011
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