TY - GEN A1 - Weber, Marcus A1 - Kube, Susanna A1 - Riemer, Alexander A1 - Bujotzek, Alexander T1 - Efficient Sampling of the Stationary Distribution of Metastable Dynamical Systems N2 - 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. T3 - ZIB-Report - 07-03 KW - dynamical systems KW - stationary distribution KW - rare events KW - metastability KW - cluster analysis Y1 - 2006 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-9467 ER - TY - JOUR A1 - Abendroth, Frank A1 - Bujotzek, Alexander A1 - Shan, Min A1 - Haag, Rainer A1 - Weber, Marcus A1 - Seitz, Oliver T1 - DNA-controlled bivalent presentation of ligands for the estrogen receptor JF - Angew. Chem. Int. Ed. Y1 - 2011 ER - TY - JOUR A1 - Bujotzek, Alexander A1 - Shan, Min A1 - Haag, Rainer A1 - Weber, Marcus T1 - Towards a rational spacer design for bivalent inhibition of estrogen receptor JF - J. Comput.-Aided Mol. Des. Y1 - 2011 VL - 25(3) SP - 253 EP - 262 ER - TY - JOUR A1 - Klimm, Martina A1 - Bujotzek, Alexander A1 - Weber, Marcus T1 - Direct Reweighting Strategies in Conformation Dynamics JF - MATCH Commun. Math. Comp. Chem. Y1 - 2011 VL - 65(2) SP - 333 EP - 346 ER - TY - JOUR A1 - Weber, Marcus A1 - Bujotzek, Alexander A1 - Haag, Rainer T1 - Quantifying the rebinding effect in multivalent chemical ligand-receptor systems JF - J. Chem. Phys. Y1 - 2012 VL - 137 IS - 5 SP - 054111 ER - TY - GEN A1 - Kellermann, R. A1 - Weber, Marcus A1 - Bujotzek, Alexander T1 - Vom Dietrich zum Sicherheitsschlüssel – Mathematiker des Matheon simulieren neuen Wirkstoff für die Diabetes-Behandlung Y1 - 2007 IS - 2 PB - DFG-Forschungszentrum Matheon ER - TY - JOUR A1 - Bujotzek, Alexander A1 - Weber, Marcus T1 - Efficient Simulation of Ligand-Receptor Binding Processes Using the Conformation Dynamics Approach JF - Journal of Bioinformatics and Computational Biology Y1 - 2009 VL - 7(5) SP - 811 EP - 831 ER - TY - JOUR A1 - Shan, Min A1 - Carlson, Kathryn E. A1 - Bujotzek, Alexander A1 - Wellner, Anja A1 - Gust, Ronald A1 - Weber, Marcus A1 - Katzenellenbogen, John A. A1 - Haag, Rainer T1 - Nonsteroidal Bivalent Estrogen Ligands - An Application of the Bivalent Concept to the Estrogen Receptor JF - ACS Chem. Biol. Y1 - 2013 VL - 8 IS - 4 SP - 707 EP - 715 ER - TY - JOUR A1 - Shan, Min A1 - Bujotzek, Alexander A1 - Abendroth, Frank A1 - Seitz, Oliver A1 - Weber, Marcus A1 - Haag, Rainer T1 - Conformational Analysis of Bivalent Estrogen Receptor-Ligands: From Intramolecular to Intermolecular Binding JF - ChemBioChem, 12(17) Y1 - 2011 U6 - https://doi.org/10.1002/cbic.201100529 SP - 2587 EP - 2598 ER - TY - THES A1 - Bujotzek, Alexander T1 - Molecular Simulation of Multivalent Ligand-Receptor Systems Y1 - 2013 UR - http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000094981 ER -