Chris Oostenbrink
Univ.Prof. Dr. Chris Oostenbrink
Department of Natural Sciences and Sustainable Resources Institute of Molecular Modeling and Simulation
Location Muthgasse 18, 1190 Wien
Email chris.oostenbrink@boku.ac.at
Tel: +43 1 47654-89401, 89411, 89419
ORCID: 0000-0002-4232-2556, opens in new window.
AuthorId : 6602520514, opens in new window.
ResearcherId : S-8002-2019
Computational chemistry Structural biology Computational physics Theoretical chemistry
Research Focus
Our research focuses on the use of molecular dynamics simulations to describe molecular systems. Two current examples revolve around (i) the calculation of thermodynamics properties, like the free energy and (ii) the use of machine-learned potentials to improve the description of molecular interactions.
All chemical equilibria are governed by the difference in free energy between various states. Examples are free-energy differences between different conformations of a biomolecule or the free-energy difference between the bound and unbound state of a ligand and its pharmaceutical target. In our group we develop methods to efficiently and accurately calculate free-energy differences for such processes, using statistical mechanics and molecular simulation. In recent years, we have developed the accelerated enveloping distribution sampling (A-EDS) approach to calculate relative binding free energies for series of compounds.
Molecular interactions are governed by electronic degrees of freedom that are best described by quantum mechanics. However, the accurate calculation of the quantum-mechanical energies is computationally expensive. The use of hybrid QM/MM methods in which only a part of the molecular system is computed with quantum chemistry (QM), while the rest is described by molecular mechanics (MM) offers an interesting way to use the most accurate methods where it is needed. We recently developed an approach that leverages the use of machine-learned potentials to improve the description of QM/MM interactions, called BuRNN (Buffer Region Neural Networks).
Career
- 2025 Head of the Department for Natural Sciences and Sustainable Resources (BOKU University)
- 2019 - 2024 Head of the Department for Material Science and Process Engineering (BOKU University)
- 2015 Full professor for Biomolecular Modeling and Simulation (BOKU University)
- 2009 Professor for Biomolecular Modeling and Simulation
- 2004 - 2009 Assistent Professor for Computational Medicinal Chemistry and Toxicology, VU University, Amsterdam
- 2000 - 2004 PhD in Physical Chemistry, Swiss Federal Institute of Technology (ETH), Zurich
- 1995 - 2000 MSc in Chemistry, VU University, Amsterdam
- 1995 - 2000 MSc in Pharmaceutical Sciences, VU University Amsterdam
Awards
- Year: 2010 Awards: Starting Grant of the European Research Council
Projects
0 Projects found.
Publications
Knowledge Transfer to Society
Media
Presentations
126 lecures found.
Year: 2025 - Molecular dynamics simulations of dissolved humic substances: can small molecules maintain stable large associates
Art: Vortrag - Ausgewählte Präsentation
Autoren: Petrov, D; Oostenbrink, C; Galicia, AE
Event: EGU General Assembly 2025
Period: 27.04.2025 - 02.05.2025 | Location: Wien, Österreich | Location: Wien, Österreich | Location: Wien, Austria. | Location: Wagramer Straße 5, 1400 Wien, Österreich | Location: Wagramer Straße 5, 1400 Wien, Österreich | Organizer: European Geosciences Union (EGU) | Organizer: BOKU University
Year: 2025 - Protein structure prediction tools including practical exercise
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C
Event: InterTau Summerschool II 2025
Period: 23.06.2025 - 27.06.2025 | Location: Nikolsburg, 692 01 Nikolsburg, Tschechien | Organizer: CEITEC - Central European Institute of Technology
Year: 2025 - Biomolecular simulations of Cytochrome P450 enzymes
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C
Event: 24th International Conference on Cytochrome P450 2025
Period: 30.06.2025 - 04.07.2025 | Location: Bern, Schweiz | Organizer: ICCP
Year: 2025 - Sampling from mixed Hamiltonians: accelerated envelopingdistribution sampling
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C
Event: CECAM Workshop - Entropy of Soft Matter Systems 2025
Period: 27.08.2025 - 29.08.2025 | Location: Klosterneuburg, Klosterneuburg, Österreich | Organizer: ISTA
Year: 2025 - Molecular dynamics simulation as a tool in protein engineering
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch
Event: FEBS Advanced Course 2025
Period: 30.09.2025 - 30.09.2025 | Location: Stockholm, 111 29 Stockholm, Schweden | Organizer: FEBS
Year: 2024 - Buffer region neural networks: A buffered scheme for polarizable QM/MM simulations with machine-learning
Art: Vortrag - Keynote Speaker (eingeladener Vortrag)
Autoren: Oostenbrink, Ch
Event: Virapid Workshop 2024
Period: 26.02.2024 - 29.02.2024 | Location: Vienna, Austria | Organizer: Universität Wien
Year: 2024 - Free energies and enhanced sampling ofbiomolecular systems by accelerating enveloping distribution sampling
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Doctoral Journal Club 2024
Period: 24.06.2024 - 24.06.2024 | Location: Graz, Graz, Österreich | Organizer: Universität Graz
Year: 2024 - Free energies and enhanced sampling from accelerated molecular dynamics simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C
Event: Seminar Boehringer Ingelheim 2025
Period: 28.05.2024 - 28.05.2024 | Location: Wien, Wien, Österreich | Organizer: Boehringer Ingelheim
Year: 2024 - Free energies and enhanced sampling from accelerated molecular dynamics simulation
Art: Vortrag - Keynote Speaker (eingeladener Vortrag)
Autoren: Oostenbrink, Ch
Event: 2024 Workshop on Free Energy Methods in Drug Design
Period: 13.05.2024 - 15.05.2024 | Location: Leiden, Niederlande | Organizer: Free Energy Methods in Drug Design
Year: 2024 - Free energies and enhancedsampling from accelerated molecular dynamics simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Odyssey Therapeutics, Inc. 2024
Period: 21.08.2024 - 21.08.2024 | Location: Wien, Wien, Österreich | Organizer: BOKU University
Year: 2023 - Domain interactions investigated by SAXS
Art: Poster - Ausgewählte Präsentation
Autoren: Motycka, B; Csarman, F; Nagy, G; Tscheließnig, R; Oostenbrink, C; Hammel, M; Ludwig, R
Event: BioToP Conference 2023
Period: 19.06.2023 - 20.06.2023 | Location: Wien | Location: Wien | Location: Vienna, AUSTRIA | Location: Vienna, Austria | Organizer: University of Natural Resources and Life Sciences | Organizer: BioToP - BOKU International PhD programme | Organizer: Biomolecular Technology of Proteins
Year: 2023 - Characterization of soil microaggregates at the microscopic level using molecular dynamics
Art: Vortrag - Ausgewählte Präsentation
Autoren: Galicia-Andrés, E; Tunega, D; Gerzabek, MH; Oostenbrink, C
Event: International Conference of European Clay Groups Association 2023
Period: 24.07.2023 - 27.07.2023 | Location: Bari
Year: 2023 - Molecular dynamics simulations as a tool in protein engineering
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: FEBS Advanced Course on Computational Approaches to Understanding and Engineering Enzyme Catalysis
Period: 26.09.2023 | Location: Zagreb, CROATIA
Year: 2023 - Predicting free-energy differences from accelerated envelopingdistribution sampling
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Seminar- Instituto de Biosistemas e Ciências Integrativas
Period: 16.03.2023 | Location: Lissabon, PORTUGAL
Year: 2023 - Applications of free-energy calculations from molecular dynamicssimulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: EUROPIN Summerschool
Period: 12.09.2023 | Location: Vienna, AUSTRIA
Year: 2023 - Predicting free-energy differences from accelerated enveloping distribution sampling
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Seminar Max F. Perutz Laboratories
Period: 29.06.2023 | Location: Vienna, AUSTRIA
Year: 2023 - A buffered scheme for polarizableQM/MM simulations with machine-learning
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: SIMPLAIX Workshop on "Machine Learning for Multiscale MolecularModeling",
Period: 02.05.2023 - 04.05.2023 | Location: Heidelberg, DEUTSCHLAND
Year: 2022 - Hot, Hotter, BuRNN: A new scheme for polarizable QM/MMsimulations with machine-learning
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: ISQBP Meeting
Period: 11.07.2022 | Location: Innsbruck, Austria
Year: 2022 - Molecular Modeling and Simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Central European Institute of Technology
Period: 24.06.2022 | Location: Brno, CZ
Year: 2022 - Modelling of soil organic matter and its interactions with clay minerals
Art: Vortrag - Ausgewählte Präsentation
Autoren: Gerzabek, M.H.; Galicia Andres; E., Escalona, Y.; Grancic, P; Petrov, D.; Tunega, D; Oostenbrink, C.
Event: Jahrestagung der Deutschen Bodenkundlichen Gesellschaft DBG 2022
Period: 05.09.2022 - 08.09.2022 | Location: Trier, Germany
Year: 2022 - Molecular scale view at organo–mineral aggregates
Art: Vortrag - Ausgewählte Präsentation
Autoren: Galicia–Andrés, E; Oostenbrink, C; Gerzabek, MH; Tunega, D
Event: 22nd World Congress of Soil Sciences 2022
Period: 31.07.2022 - 05.08.2022 | Location: Glasgow, Scotland, UK
Year: 2021 - Understanding of adsorption and degradation of halogenated hydrocarbons at mineral surfaces
Art: Vortrag - Ausgewählte Präsentation
Autoren: de Azevedo Barbosa, A.C.; Tunega, D.; Gerzabek, M.H.; Oostenbrink, C.
Event: 6. DWB Student Conference 2021 - Forest & Soil Science update
Period: 17.05.2021 | Location: Vienna, Austria | Location: Online | Organizer: Depertment of Forest and Soil Sciences, BOKU
Year: 2021 - Free energies from molecular simulations: force fields and molecular interactions
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: 5th International Symposium on Bioinformatics
Period: 15.12.2021 | Location: Online
Year: 2021 - Affinity Tag-based Development and Manufacturing Platform for Non-platform Proteins
Art: Vortrag - Ausgewählte Präsentation
Autoren: Lingg, N; Fischer, A; Striedner, G; Oostenbrink, C; Schneider, R; Berkemeyer, M; Jungbauer, A
Event: 34th International Symposium on Preparative and Process Chromatography, e-PREP 2021
Period: 07.06.2021 - 09.06.2021 | Location: Online
Year: 2021 - A molecular dynamic study of Soil Organic Matter stabilization mechanisms
Art: Vortrag - Ausgewählte Präsentation
Autoren: Galicia-Andrés, E; Escalona, Y; Grančič, P; Oostenbrink, C; Tunega, D; Gerzabek, MH
Event: European Geosciences Union EGU General Assembly 2021
Period: 19.04.2021 - 30.04.2021 | Location: Online
Year: 2021 - Intermolecular Interactions between Soil Organic Matter and Clay Minerals
Art: Vortrag - Ausgewählte Präsentation
Autoren: Galicia-Andrés, E; Escalona, Y; Petrov, D; Oostenbrink, C; Tunega, D; Gerzabek, MH
Event: EUROSOIL 2021
Period: 23.08.2021 - 27.08.2021 | Location: Online | Location: Geneva, Switzerland
Year: 2020 - GROMOS - programming
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: GROMOS programming Workshop
Period: 07.09.2020 - 09.09.2020 | Location: Hernstein, Austria
Year: 2020 - Molecular Models of Soil Organic Matter - Simulation meets Experiment
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Institute Seminar at the Institute of Soil, Water and Environmental Sciences, Agricultural Research Organization
Period: 26.11.2020 | Location: Rishon LeTsiyon, Israel
Year: 2020 - In silico models of Spike-Ace2 interactions
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Meeting - "Structural Biology meets Clinic"
Period: 02.12.2020 | Location: Graz, Austria
Year: 2020 - Computermodelle von Spike-ACE2-Wechselwirkungen zur Entwicklung von therapeutischen Proteinen
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: WWTF Vortragsreihe "Wien erforscht Corona"
Period: 15.10.2020 | Location: Vienna, Austria
Year: 2019 - Computational alchemy to study interactions of food components, drugs and enzymes
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Institute of Food, Nutrition and Health, ETH Zürich
Period: 05.03.2019 | Location: Zürich, Switzerland
Year: 2019 - Interaction between CDH and LPMO
Art: Poster - Ausgewählte Präsentation
Autoren: Breslmayr, E; Laurent, C; Scrutton, N; Oostenbrink, C; Ludwig, R; Kracher, D
Event: Gordon Research Conference "Carbohydrate-Active Enzymes for Glycan Conversions"
Period: 21.07.2019 - 26.07.2019 | Location: Andover, NH, USA
Year: 2019 - In Search of a Structural Pattern in Crazy Sugarsidentification of Conformation Clusters of the Oligosaccharides Within Glycoproteins with LEUS
Art: Vortrag - Ausgewählte Präsentation
Autoren: Turupcu, A; Oostenbrink, C
Event: 63rd Annual Meeting of the Biophysical-Society 2019
Period: 02.03.2019 - 06.03.2019 | Location: Baltimore, MD, USA
Year: 2019 - Applications of free-energy calculations from molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Europin summerschool on drug design
Period: 19.09.2019 | Location: Vienna, Austria
Year: 2019 - Simulation of Reversible Protein -Protein Binding at an Atomistic Scale
Art: Vortrag - Ausgewählte Präsentation
Autoren: Perthold, JW; Ohlknecht, C; Petrov, D; Oostenbrink, C
Event: Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP)
Period: 20.07.2019 - 24.07.2019 | Location: Madrid, Spain
Year: 2019 - Applications and advances in the one-step perturbation approach
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Alchemical Free Energy Workshop, Univ. Göttingen
Period: 26.05.2019 | Location: Göttingen, Germany
Year: 2019 - Molecular dynamics simulations of soil organic matter
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Annual Meeting of the Soil Science Society of Switzerland and the German Soil Science Society 2019
Period: 24.08.2019 - 30.08.2019 | Location: Bern, Switzerland
Year: 2019 - Molecular dynamics simulations of soil condensed phases
Art: Vortrag - Ausgewählte Präsentation
Autoren: Galicia-Andrés, E; Tunega, D; Gerzabek, MH; Oostenbrink, C
Event: 8th International Symposium on Interactions of Soil Minerals with Organic Components and Microorganisms
Period: 23.06.2019 - 28.06.2019 | Location: Seville, Spain
Year: 2018 - Binding molecules with free-energy calculations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Meeting of the Netherlands Society for Biomolecular Modeling
Period: 16.11.2018 | Location: Utrecht, Netherlands
Year: 2018 - A fast and sensitive activity assay for lytic polysaccharide monooxygenase
Art: Vortrag - Ausgewählte Präsentation
Autoren: Breslmayr, E., Oostenbrink, C., Ludwig, R.
Event: OxiZymes 2018
Period: 08.07.2018 - 10.07.2018 | Location: Belfast, Northern Ireland, UK | Organizer: QUB
Year: 2018 - Use of molecular dynamics in drug discovery
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Boehringer Ingelheim
Period: 03.09.2018 | Location: Vienna, Austria
Year: 2018 - Binding free energy calculations for allosteric modulators
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: CECAM workshop 'Compallo'
Period: 10.04.2018 | Location: Lausanne, Switzerland
Year: 2018 - Interaction of organic molecules with reactive soil interfaces – molecular modeling and simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Gerzabek, MH; Tunega, D; Petrov, D; Andres, EG; Grančič, P; Georgieva, I; Aquino, AJA; Lischka, H; Oostenbrink, C
Event: 21st World Congress of Soil Science WCSS 2018
Period: 12.08.2018 - 17.08.2018 | Location: Rio de Janeiro, Brazil
Year: 2018 - Modeling and simulations of post-translational modifications and glycosylated proteins
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Conference 'Two days of proteostasis'
Period: 11.10.2018 - 12.10.2018 | Location: Konstanz, Germany
Year: 2018 - Microscopic analysis of the structure, dynamics and absorption properties of the standard Leonardite humic acid using molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Petrov, D; Tunega, D; Gerzabek, MH; Oostenbrink, C
Event: 21st World Congress of Soil Science WCSS 2018
Period: 12.08.2018 - 17.08.2018 | Location: Rio de Janeiro, Brazil
Year: 2018 - Influence of force field, environmental changes and post-translational modifications on protein structure and stability
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: CECAM workshop 2018 - Proteins in realistic environments
Period: 23.05.2018 - 25.05.2018 | Location: Stuttgart, Germany
Year: 2017 - 1. Calculation of binding free energy 2. Prediction of Metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Universität of Kopenhagen
Period: 06.03.2017 | Location: Copenhagen, Denmark
Year: 2017 - Reversible guest-host interactions from extensive simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: CeCAM Workshop Challenges across Large-Scale Biomolecular and Polymer Simulations
Period: 23.02.2017 | Location: Vienna, Austria
Year: 2017 - Affinity of protein-ligand and protein-protein interactions from molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: VU University Amsterdam
Period: 19.06.2017 | Location: Amsterdam, Netherlands
Year: 2017 - Robust free-energy calculations from a small number of simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Bioexcel/Compbiomed Free Energy Workshop
Period: 31.05.2017 | Location: London, UK
Year: 2017 - Modelling of interactions of polar and nonpolar pollutants with soil minerals and soil organic matter
Art: Vortrag - Ausgewählte Präsentation
Autoren: Tunega D., Gerzabek M.H., Šolc R., Petrov D., Haberhauer G., Georgieva I., Aquino A.J.A., Oostenbrink C., Lischka H.
Event: Jahrestagung der Deutschen Bodenkundlichen Gesellschaft 2017
Period: 02.09.2017 - 07.09.2017 | Location: Göttingen, Germany
Year: 2017 - Rational antibody humanization assisted by molecular dynamics simulations
Art: Poster - Ausgewählte Präsentation
Autoren: Schwaigerlehner, L; Mayrhofer, P; Pechlaner, M; Oostenbrink, C; Kunert, R
Event: 9th International Conference on Recombinant Protein Production RPP9 2017
Period: 23.04.2017 - 25.04.2017 | Location: Dubrovnik, Croatia
Year: 2017 - Enhanced sampling tricks for free energies in drug design and metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: CeCAM Workshop Beyond Kd's
Period: 06.06.2017 | Location: Lausanne, Switzerland
Year: 2017 - Applied Statistical Thermodynamics 2017: from theory to molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Fundacion de Sciencia y Vida, Santiago de Chile
Period: 25.11.2017 | Location: Santiago de Chile, Chile
Year: 2017 - Rational antibody humanization assisted by molecular dynamics simulations
Art: Poster - Ausgewählte Präsentation
Autoren: Schwaigerlehner, L; Mayrhofer, P; Pechlaner, M; Oostenbrink, C; Kunert, R
Event: 25th ESACT Meeting 2017
Period: 14.05.2017 - 17.05.2017 | Location: Lausanne, Switzerland
Year: 2017 - Applications of free-energy calculations from molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch.;
Event: Drug Design Summerschool, University of Vienna, Vienna, Austria
Period: 19.09.2017 | Location: Vienna, Austria
Year: 2016 - Characterization and Expression of PQQ-dependent Quinohemoprotein Pyranose Dehydrogenases
Art: Vortrag - Ausgewählte Präsentation
Autoren: Schütz, G; Schmidt, D; Laurent, C; Obinger, C; Oostenbrink, C; Haltrich, D
Event: OxiZymes 2016
Period: 03.07.2016 - 06.07.2016 | Location: Wageningen, Netherlands
Year: 2016 - Alchemical changes from molecular dynamics simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: CA' Foscari University of Venice
Period: 21.10.2016 | Location: Venice, Italy
Year: 2016 - Alchemical changes from molecular dynamics simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: GÖCh Seminar
Period: 17.10.2016 | Location: Innsbruck, Austria
Year: 2016 - Approximating robust free-energy methods using a small number of simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Vertex Free-Energy Workshop, Boston, USA
Period: 15.05.2016 - 18.05.2016 | Location: Boston, MA, USA
Year: 2016 - Ensembles and sampling, leading to molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: 13th Greta Pifat Mrzljak International School of Biophysics 2016
Period: 01.09.2016 - 10.09.2016 | Location: Split, Croatia
Year: 2016 - Free-energy calculations for ligand binding: pathways and promiscuity
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: 6th Visegrad Symposium on Structural Systems Biology
Period: 19.06.2016 - 21.06.2016 | Location: Warsaw, Poland
Year: 2016 - Calculation of free energys from molecular simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: 13th Greta Pifat Mrzljak International School of Biophysics 2016
Period: 01.09.2016 - 10.09.2016 | Location: Split, Croatia
Year: 2016 - Alchemical changes from molecular dynamics simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Cecam Workshop - Exploring Chemical Space with Machine Learning and Quantum Mechanics
Period: 30.05.2016 - 03.06.2016 | Location: Zürich, Switzerland
Year: 2016 - Dioxygen evolution by chlorite dismutase depends on co-ordination of transiently produced hypochlorite to an oxoiron(IV) intermediate
Art: Vortrag - Ausgewählte Präsentation
Autoren: Hofbauer, S., Grünwald-Gruber, C., Schaffner, I., Sündermann, A., Jakopitsch, C., Oostenbrink, C., Djinovic-Carugo, K., Furtmüller, P.G., Obinger, C.
Event: 79th Harden Conference on Oxygen Evolution and Reduction
Period: 16.04.2016 - 20.04.2016 | Location: Innsbruck, Austria
Year: 2015 - Sampling to score in molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: 15th International Conference on BioInformatics and BioEngineering- BIBE 2015
Period: 02.11.2015 - 03.11.2015 | Location: Belgrade, Republic of Serbia
Year: 2015 - Molecular models and simulations of complex systems: structure, dynamics and interactions
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: TNO Research
Period: 02.02.2015 | Location: Zeist, Netherlands
Year: 2015 - Biomolecular simulations of Cytochrome P450 enzymes ... and some other proteins
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Mini Symposium VU University Amsterdam 2015
Period: 02.04.2015 - 03.04.2015 | Location: Amsterdam, Netherlands
Year: 2015 - Course on Applied Statistical Thermodynamics
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Applied Statistical Thermodynamics 2015 - Workshop in Life Sciences Foundation
Period: 16.11.2015 - 30.11.2015 | Location: Santiago de Chile, Chile
Year: 2015 - Simulations of weird, but defined, and common, but undefined, molecules
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Kings Collage
Period: 30.04.2015 | Location: London, UK
Year: 2015 - BIOMOLECULAR SIMULATIONS OF CYTOCHROME P450 ENZYMES
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C
Event: 19th North American Meeting of the International-Society-for-the-Study-of-Xenobiotics ISSX and 29th Meeting of the Japanese-Society-for-the-Study-of-Xenobiotics JSSX 2015
Period: 19.10.2014 - 23.10.2014 | Location: San Francisco, CA, USA
Year: 2015 - 1. Calculation of Binding Free Energy, 2. Prediction of Metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Workshop University of Copenhagen
Period: 02.03.2015 | Location: Copenhagen, Denmark
Year: 2015 - Protein-ligand binding from distancefield distances and Hamiltonian replica exchange simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, Ch;
Event: Cecam Workshop
Period: 16.09.2015 - 18.09.2015 | Location: Vienna, Austria
Year: 2014 - Binding free-energy calculations involving a net charge change
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Workshop on Free Energy Methods in Drug Design
Period: 17.05.2014 - 21.05.2014 | Location: Boston, MA, USA
Year: 2014 - Binding free energy, enthalpy and entropy – from a toy system to the real thing
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: CeCAM Workshop on Biomolecular Entropy
Period: 14.05.2014 - 16.05.2014 | Location: Vienna, Austria
Year: 2014 - Calculation of free energies from molecular simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 12th Greta Pifat-Mrzljak International School of Biophysics 2014
Period: 27.09.2014 - 06.10.2014 | Location: Primosten, Croatia
Year: 2014 - Structure refinement using molecular dynamics simulations (NMR observables)
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 12th Greta Pifat-Mrzljak International School of Biophysics 2014
Period: 27.09.2014 - 06.10.2014 | Location: Primosten, Croatia
Year: 2014 - Calculation of free energy
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Copenhagen University
Period: 24.02.2014 - 25.02.2014 | Location: Copenhagen, Denmark | Location: Copenhagen, Denmark
Year: 2014 - Structure and Dynamics of Cytochromes P450 from Molecular Simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Konferenz Deajeong University
Period: 06.06.2014 - 17.06.2014 | Location: Seoul, South Korea
Year: 2014 - Molecular models and simulations of soil organic matter: structure, dynamics and interactions with other entities
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: International Symposium on: Biogeochemical interfaces in soil – towards a comprehensive and mechanistic understanding of soil functions
Period: 06.10.2014 - 08.10.2014 | Location: Leipzig, Germany
Year: 2014 - Mechanism of inhibition of chlorite dismutase
Art: Vortrag - Ausgewählte Präsentation
Autoren: Hofbauer, S., Schaffner, I., Gruber, C., Pirker, K.F., Jakopitsch, C., Sündermann, A., Oostenbrink, C., Furtmüller, P.G., Obinger, C.
Event: OxiZymes 2014
Period: 01.07.2014 - 04.07.2014 | Location: Vienna, Austria | Organizer: Vienna Institute of Biotechnology (VIBT) of the University of Natural Resources and Life Sciences, Vienna
Year: 2014 - Pyranose degydrogenase active-site mutants: simulation vs. experiment
Art: Poster - Ausgewählte Präsentation
Autoren: Graf, M.M.H.; Bren, U.; Sucharitakul, J.; Chaiyen, P.; Oostenbrink, C.; Haltrich, D.
Event: 6th ÖGMBT Annual Meeting 2014 - Life Sciences meet Entrepreneurship
Period: 15.09.2014 - 18.09.2014 | Location: Vienna, Austria
Year: 2014 - Biomolecular simulations of Cytochromes P450
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 19th North American meeting of the International Society for the Study of Xenbiotics
Period: 19.10.2014 - 23.10.2014 | Location: San Francisco, CA, USA
Year: 2014 - Molecular simulation techniques for complex biomolecular systems
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Annual meeting of Biophysics Austria and of the Austrian Society for Molecular Biosciences and Biotechnology (ÖGBMT)
Period: 15.09.2014 | Location: Vienna, Austria
Year: 2014 - Free-energy calculations for ligand binding: pathways and promiscuity
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: MGMS Meeting - Modeling Molecules and Materials
Period: 20.08.2014 - 22.08.2014 | Location: Glasgow, Scotland, UK
Year: 2014 - Binding free energy, enthalpy and entropy – from a toy system to the real thing
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Workshop Molecular Recognition
Period: 06.08.2014 - 14.08.2014 | Location: Telluride, CO, USA
Year: 2014 - Ensembles and sampling, leading to molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 12th Greta Pifat-Mrzljak International School of Biophysics 2014
Period: 27.09.2014 - 06.10.2014 | Location: Primosten, Croatia
Year: 2014 - Molecular simulation techniques for complex soil systems
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 20th World Congress on Soil Science
Period: 08.06.2014 - 13.06.2014 | Location: Jeju, South Korea
Year: 2014 - Prediction of Metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Copenhagen University
Period: 24.02.2014 - 25.02.2014 | Location: Copenhagen, Denmark | Location: Copenhagen, Denmark
Year: 2013 - Sampling to score in molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Univ. Darmstadt, D
Period: 23.01.2013 | Location: Darmstadt, Germany
Year: 2013 - Sampling to score in molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Univ. Basel, CH
Period: 29.04.2013 - 30.04.2013 | Location: Basel, Switzerland
Year: 2013 - Sampling to score in molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: “Thirty-seven years of biomolecular simulation”, Symposium ETH Zürich, CH
Period: 17.05.2013 | Location: Zürich, Switzerland
Year: 2013 - Structure refinement by using experimental restraints in molecular dynamics simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Mini Symposium Bio Nano Imaging 2013
Period: 22.05.2013 | Location: Vienna, Austria
Year: 2013 - 1. Calculation of Binding Free Energy 2. Prediction of Metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Univ. Copenhagen, DK
Period: 11.02.2013 | Location: Copenhagen, Denmark
Year: 2013 - Humic substances (HS) models – water and cations bridges
Art: Vortrag - Ausgewählte Präsentation
Autoren: Gerzabek, M.H., Aquino, A.J.A, Haberhauer, G., Solc, R., Pasalic, H., Lischka, H., Oostenbrink, C., Schaumann, G., Tunega, D.
Event: IUSS-Global Soil Carbon Conference
Period: 03.06.2013 - 06.06.2013 | Location: Madison, WI, USA
Year: 2013 - Biomolecular simulations on Cytochrome P450 enzymes
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Univ. Szeged, Ungarn
Period: 27.03.2013 - 29.03.2013 | Location: Szeged, Hungary
Year: 2013 - Structure and Dynamics of Cytochromes P450 from Molecular Simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Gedeon Richter, Budapest, Ungarn
Period: 21.10.2013 - 22.10.2013 | Location: Budapest, Hungary
Year: 2013 - Biomolecular simulations to rationalize and predict protein behaviour
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: MolTag Seminar, University of Vienna 2013
Period: 04.04.2013 | Location: Vienna, Austria
Year: 2013 - Calculating free energies from molecular simulations: where sampling and scoring comes together
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: European Bioinformatics Institute, Cambridge, UK
Period: 09.07.2013 | Location: Cambridge, UK
Year: 2013 - Sampling and scoring for binding free energy differences
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Workshop - New trends in Computational Chemistry for Industry Applications, Barcelona, Spanien
Period: 23.05.2013 - 24.05.2013 | Location: Barcelona, Spain
Year: 2012 - 1: Force-field development 2: Calculation of free energy 3: Structure refinement
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 10th NCCR Practical Course 2012 - Biomolecular Modeling
Period: 09.01.2012 - 13.01.2012 | Location: Kandersteg, Switzerland
Year: 2012 - Biomolecular simulations to rationalize and predict protein behaviour
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Doktoratsseminar Universität Graz 2012
Period: 30.11.2012 | Location: Graz, Austria
Year: 2012 - Structure and thermodynamics of (bio)molecular complexes from comput-er simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 7th Vienna International Conference on Mathematical Modelling MATHMOD 2012
Period: 15.02.2012 - 17.02.2012 | Location: Vienna, Austria
Year: 2012 - Redox theromdynamics of diverse chlorite dismutases
Art: Poster - Ausgewählte Präsentation
Autoren: Hofbauer, S. Bellei, M. Sündermann, A. Kostan, J. Daims, H. Djinović-Carugo, K. Oostenbrink, C. Furtmüller, P.G. Battistuzzi, G. & Obinger, C.
Event: OxiZymes 2012
Period: 16.09.2012 - 19.09.2012 | Location: Marseille, France
Year: 2012 - 1: Calculculation of Binding Free Energy 2: Prediction of Metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: University of Copenhagen 2012
Period: 03.02.2012 | Location: Copenhagen, Denmark
Year: 2012 - In silico ADME and predictive Toxicology: Metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: SafeSciMET course University of Copenhagen 2012
Period: 09.05.2012 - 10.05.2012 | Location: Copenhagen, Denmark
Year: 2012 - Affiniteit en binding
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Alumni-day of Chemistry at VU University, Amsterdam 2012
Period: 10.05.2012 - 16.05.2012 | Location: Amsterdam, Netherlands
Year: 2012 - 1: Ensembles and sampling leading to molecular dynamics simulations 2: Structure refinement using molecular dynamics simulations (NMR observables) 3: Calculation of free energy from molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: 11th Greta Pifat Mrzljak International School of Biophysics 2012
Period: 30.09.2012 - 09.10.2012 | Location: Primosten, Croatia
Year: 2012 - Structure and dynamics of Cytochromes P450 from molecular simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: MDO / ISSX Meeting 2012
Period: 16.06.2012 - 21.06.2012 | Location: Noordwijk, Netherlands
Year: 2012 - Molecular Modeling and Simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C;
Event: Workshop Nanostructured Materials for Biomedical Applications Vienna-Brno-Olomouc 2012
Period: 16.10.2012 | Location: Brno, Czech Republic
Year: 2011 - Free energy calculations from molecular simulations - where sampling and scoring comes together
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.,
Event: Mini-Symposium zur Informatikgestützten Chemie 2011
Period: 20.06.2011 | Location: Zürich, Switzerland
Year: 2011 - Free energy calculations from molecular simulations.
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.,
Event: Max F. Perutz Laboratories Wien 2011
Period: 31.03.2011 | Location: Vienna, Austria
Year: 2011 - Barriers in binding biomolecular free energy differences
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.
Event: SimBioMa Conference 2011
Period: 28.09.2011 - 01.10.2011 | Location: Konstanz, Germany
Year: 2011 - Structure and flexibility of Cytochrome P40 enzymes from molecular simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.
Event: MipTec 2011
Period: 19.09.2011 - 22.09.2011 | Location: Basel, Switzerland
Year: 2011 - Computational chemistry and advanced physiochemical characterization
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.
Event: DFG-SPP 1315 Workshop, TG 5, BOKU, Molecular simulation techniques for complex systems 2011
Period: 10.01.2011 | Location: Vienna, Austria
Year: 2011 - Prediction of metabolism
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.,
Event: PhD Course University of Copenhagen 2011
Period: 09.02.2011 | Location: Copenhagen, Denmark
Year: 2011 - "Biomolecular Simulation"
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.
Event: Short Course and Workshop at Pancasila University 2011
Period: 28.07.2011 - 30.07.2011 | Location: Jakarta, Indonesia
Year: 2011 - Calculation of Binding Free Energy
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.,
Event: PhD Course University of Copenhagen 2011
Period: 09.02.2011 | Location: Copenhagen, Denmark
Year: 2011 - Free energy calculations from molecular simulations
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.,
Event: Avexxin AS 2011
Period: 24.06.2011 | Location: Trondheim, Norway
Year: 2011 - Molecular modeling and simulation to explore the structure and dynamics of biomolecular complexes
Art: Vortrag - Ausgewählte Präsentation
Autoren: Oostenbrink, C.,
Event: Seminar The New Challenges of Natural Medicine Development 2011
Period: 23.07.2011 | Location: Jakarta, Indonesia
Year: 2010 - Modeling and simulation to explore the structure and dynamics of biomolecular complexes.
Art: Vortrag - Ausgewählte Präsentation
Autoren: Chris, Oostenbrink
Event: Vienna Institute of Bio Technology 2010
Period: 29.04.2010 | Location: Vienna, Austria
Year: 2010 - "Free energy calculations from molecular simulation - where sampling and scoring comes together"
Art: Vortrag - Ausgewählte Präsentation
Autoren: Chris Oostenbrink, Dr.
Event: Conference Molecular Modeling of the Australasian molecular modeling association Melbourne 2010
Period: 29.11.2010 | Location: Melbourne, Australia
Year: 2010 - The role of water molecules in docking studies of Cytochrome P450 2D6
Art: Vortrag - Ausgewählte Präsentation
Autoren: Chris, Oostenbrink
Event: 240th National Fall Meeting of the American Chemical Society ACS 2010
Period: 23.08.2010 | Location: Boston, MA, USA
Year: 2010 - Free energy calculations for multiple conformations using enhanced sampling techniques.
Art: Vortrag - Ausgewählte Präsentation
Autoren: Chris, Oostenbrink
Event: Multiscale Molecular Modeling
Period: 03.07.2010 | Location: Edinburgh, Scotland, UK
Year: 2010 - Structure and (thermo)dynamics of biomolecular complexes from computer simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Chris Oostenbrink, Dr.
Event: Seminar-University of Queensland
Period: 15.11.2010 | Location: Brisbane, Australia
Year: 2009 - Binding thermodynamics from molecular simulation
Art: Vortrag - Ausgewählte Präsentation
Autoren: Chris Oostenbrink
Event: Seminar series 2009 - Computational Life Sciences
Period: 11.12.2009 | Location: Vienna, Austria