PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models
Scherer, Martin K, Trendelkamp-Schroer, Benjamin, Paul, Fabian, Pérez-Hernández, Guillermo, Hoffmann, Moritz, Plattner, Nuria, Wehmeyer, Christoph, Prinz, Jan-Hendrik, Noé, Frank
Published in Journal of chemical theory and computation (10.11.2015)
Published in Journal of chemical theory and computation (10.11.2015)
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Journal Article
Markov models of molecular kinetics: generation and validation
Prinz, Jan-Hendrik, Wu, Hao, Sarich, Marco, Keller, Bettina, Senne, Martin, Held, Martin, Chodera, John D, Schütte, Christof, Noé, Frank
Published in The Journal of chemical physics (07.05.2011)
Published in The Journal of chemical physics (07.05.2011)
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Journal Article
Mechanisms of Protein-Ligand Association and Its Modulation by Protein Mutations
Held, Martin, Metzner, Philipp, Prinz, Jan-Hendrik, Noé, Frank
Published in Biophysical journal (02.02.2011)
Published in Biophysical journal (02.02.2011)
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Journal Article
Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models
Lindner, Benjamin, Yi, Zheng, Prinz, Jan-Hendrik, Smith, Jeremy C, Noé, Frank
Published in The Journal of chemical physics (07.11.2013)
Published in The Journal of chemical physics (07.11.2013)
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Journal Article
Highly Enantioselective Adsorption of Small Prochiral Molecules on a Chiral Intermetallic Compound
Prinz, Jan, Gröning, Oliver, Brune, Harald, Widmer, Roland
Published in Angewandte Chemie (International ed.) (23.03.2015)
Published in Angewandte Chemie (International ed.) (23.03.2015)
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Journal Article
Adsorption of Small Hydrocarbons on the Three-Fold PdGa Surfaces: The Road to Selective Hydrogenation
Prinz, Jan, Pignedoli, Carlo A, Stöckl, Quirin S, Armbrüster, Marc, Brune, Harald, Gröning, Oliver, Widmer, Roland, Passerone, Daniele
Published in Journal of the American Chemical Society (20.08.2014)
Published in Journal of the American Chemical Society (20.08.2014)
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Journal Article
Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling
Yi, Zheng, Lindner, Benjamin, Prinz, Jan-Hendrik, Noé, Frank, Smith, Jeremy C
Published in The Journal of chemical physics (07.11.2013)
Published in The Journal of chemical physics (07.11.2013)
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Journal Article
How to Control the Selectivity of Palladium-based Catalysts in Hydrogenation Reactions: The Role of Subsurface Chemistry
Armbrüster, Marc, Behrens, Malte, Cinquini, Fabrizio, Föttinger, Karin, Grin, Yuri, Haghofer, Andreas, Klötzer, Bernhard, Knop-Gericke, Axel, Lorenz, Harald, Ota, Antje, Penner, Simon, Prinz, Jan, Rameshan, Christoph, Révay, Zsolt, Rosenthal, Dirk, Rupprechter, Günther, Sautet, Philippe, Schlögl, Robert, Shao, Lidong, Szentmiklósi, László, Teschner, Detre, Torres, Daniel, Wagner, Ronald, Widmer, Roland, Wowsnick, Gregor
Published in ChemCatChem (01.08.2012)
Published in ChemCatChem (01.08.2012)
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Journal Article
Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures
Chodera, John D, Swope, William C, Noé, Frank, Prinz, Jan-Hendrik, Shirts, Michael R, Pande, Vijay S
Published in The Journal of chemical physics (28.06.2011)
Published in The Journal of chemical physics (28.06.2011)
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Journal Article
Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics
Prinz, Jan-Hendrik, Chodera, John D, Pande, Vijay S, Swope, William C, Smith, Jeremy C, Noé, Frank
Published in The Journal of chemical physics (28.06.2011)
Published in The Journal of chemical physics (28.06.2011)
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Journal Article