@misc{WeberKubeRiemeretal., author = {Weber, Marcus and Kube, Susanna and Riemer, Alexander and Bujotzek, Alexander}, title = {Efficient Sampling of the Stationary Distribution of Metastable Dynamical Systems}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-9467}, number = {07-03}, abstract = {In this article we aim at an efficient sampling of the stationary distribution of dynamical systems in the presence of metastabilities. In the past decade many sophisticated algorithms have been inven ted in this field. We do not want to simply add a further one. We address the problem that one has applied a sampling algorithm for a dynamical system many times. This leads to different samplings which more or less represent the stationary distribution partially very well, but which are still far away from ergodicity or from the global stationary distribution. We will show how these samplings can be joined together in order to get one global sampling of the stationary distribution.}, language = {en} } @article{WeberBujotzekHaag2012, author = {Weber, Marcus and Bujotzek, Alexander and Haag, Rainer}, title = {Quantifying the rebinding effect in multivalent chemical ligand-receptor systems}, series = {J. Chem. Phys.}, volume = {137}, journal = {J. Chem. Phys.}, number = {5}, pages = {054111}, year = {2012}, language = {en} } @article{WeberBujotzekAndraeetal.2011, author = {Weber, Marcus and Bujotzek, Alexander and Andrae, Karsten and Weinhart, M. and Haag, Rainer}, title = {Computational entropy estimation of linear polyether modified surfaces and correlation with protein resistant properties of such surfaces}, series = {J. Mol. Sim.}, journal = {J. Mol. Sim.}, year = {2011}, language = {en} } @article{ShanCarlsonBujotzeketal., author = {Shan, Min and Carlson, Kathryn E. and Bujotzek, Alexander and Wellner, Anja and Gust, Ronald and Weber, Marcus and Katzenellenbogen, John A. and Haag, Rainer}, title = {Nonsteroidal Bivalent Estrogen Ligands - An Application of the Bivalent Concept to the Estrogen Receptor}, series = {ACS Chem. Biol.}, volume = {8}, journal = {ACS Chem. Biol.}, number = {4}, pages = {707 -- 715}, language = {en} } @article{ShanBujotzekAbendrothetal., author = {Shan, Min and Bujotzek, Alexander and Abendroth, Frank and Seitz, Oliver and Weber, Marcus and Haag, Rainer}, title = {Conformational Analysis of Bivalent Estrogen Receptor-Ligands: From Intramolecular to Intermolecular Binding}, series = {ChemBioChem, 12(17)}, journal = {ChemBioChem, 12(17)}, doi = {10.1002/cbic.201100529}, pages = {2587 -- 2598}, language = {en} } @article{ScheibeBujotzekDerneddeetal.2011, author = {Scheibe, Ch. and Bujotzek, Alexander and Dernedde, Jens and Weber, Marcus and Seitz, O.}, title = {DNA-programmed spatial screening of carbohydrate-lectin interactions}, series = {Chem. Sci.}, volume = {2}, journal = {Chem. Sci.}, pages = {770 -- 775}, year = {2011}, language = {en} } @article{KoschekDurmazKrylovaetal., author = {Koschek, and Durmaz, Vedat and Krylova, and Wieczorek, and Gupta, Pooja and Richter, and Bujotzek, Alexander and Fischer, and Haag, Rainer and Freund, and Weber, Marcus and Rademann,}, title = {Peptide polymer ligands for a tandem WW-domain, a soft multivalent protein-protein interaction: lessons on the thermodynamic fitness of flexible ligands}, series = {Beilstein J. Org. Chem.}, volume = {11}, journal = {Beilstein J. Org. Chem.}, pages = {837 -- 847}, language = {en} } @article{KlimmBujotzekWeber2011, author = {Klimm, Martina and Bujotzek, Alexander and Weber, Marcus}, title = {Direct Reweighting Strategies in Conformation Dynamics}, series = {MATCH Commun. Math. Comp. Chem.}, volume = {65(2)}, journal = {MATCH Commun. Math. Comp. Chem.}, pages = {333 -- 346}, year = {2011}, language = {en} } @misc{KellermannWeberBujotzek2007, author = {Kellermann, R. and Weber, Marcus and Bujotzek, Alexander}, title = {Vom Dietrich zum Sicherheitsschl{\"u}ssel - Mathematiker des Matheon simulieren neuen Wirkstoff f{\"u}r die Diabetes-Behandlung}, number = {2}, publisher = {DFG-Forschungszentrum Matheon}, year = {2007}, language = {en} } @inproceedings{FackeldeyBujotzekWeber, author = {Fackeldey, Konstantin and Bujotzek, Alexander and Weber, Marcus}, title = {A meshless discretization method for Markov state models applied to explicit water peptide folding simulations}, series = {Meshfree Methods for Partial Differential Equations VI}, volume = {89}, booktitle = {Meshfree Methods for Partial Differential Equations VI}, publisher = {Springer}, pages = {141 -- 154}, language = {en} }