TY - THES A1 - Schmidt-Ehrenberg, Johannes T1 - Visualisierung chemischer Ratennetzwerke Y1 - 1998 ER - TY - CHAP A1 - Giehl, Michael A1 - Gowin, Wolfgang A1 - Engelke, Klaus A1 - Karolczak, Marek A1 - Hege, Hans-Christian A1 - Schmidt-Ehrenberg, Johannes A1 - Felsenberg, Dieter T1 - Micro-CT zur Darstellung kontrastgebender Strukturen im Weichteilgewebe T2 - 81. Deutscher Röntgenkongress Y1 - 2000 CY - Wiesbaden ER - TY - JOUR A1 - Schmidt-Ehrenberg, Johannes A1 - Baum, Daniel A1 - Hege, Hans-Christian T1 - Visually stunning - Molecular conformations JF - The Biochemist Y1 - 2001 VL - 23 IS - 5 SP - 22 EP - 26 ER - TY - CHAP A1 - Schmidt-Ehrenberg, Johannes A1 - Baum, Daniel A1 - Hege, Hans-Christian ED - J. Moorhead, Robert ED - Gross, Markus ED - I. Joy, Kenneth T1 - Visualizing Dynamic Molecular Conformations T2 - Proceedings of IEEE Visualization 2002 Y1 - 2002 U6 - https://doi.org/10.1109/VISUAL.2002.1183780 SP - 235 EP - 242 PB - IEEE Computer Society Press CY - Boston MA, USA ER - TY - THES A1 - Schmidt-Ehrenberg, Johannes T1 - Analysis and Visualization of Molecular Conformations Y1 - 2008 ER - TY - CHAP A1 - Horenko, Illia A1 - Schmidt-Ehrenberg, Johannes A1 - Schütte, Christof ED - Berthold, Michael R. ED - Glen, Robert C. ED - Fischer, Ingrid T1 - Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models T2 - Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006 Y1 - 2006 UR - http://publications.imp.fu-berlin.de/121/ U6 - https://doi.org/10.1007/11875741_8 VL - 4216 SP - 74 EP - 85 PB - Springer ER - TY - JOUR A1 - Komnik, Igor A1 - Funken, Johannes A1 - Zachow, Stefan A1 - Schmidt-Wiethoff, Rüdiger A1 - Ellermann, Andree A1 - Potthast, Wolfgang T1 - Surgical planning in HTO – Alternative approaches to the Fujisawa gold-standard JF - Technology and Health Care N2 - BACKGROUND: Presurgical planning of the correction angle plays a decisive role in a high tibial osteotomy, affecting the loading situation in the knee affected by osteoarthritis. The planning approach by Fujisawa et al. aims to adjust the weight-bearing line to achieve an optimal knee joint load distribution. While this method is accessible, it may not fully consider the complexity of individual dynamic knee-loading profiles. This review aims to disclose existing alternative HTO planning methods that do not follow Fujisawa’s standard. METHODS: PubMed, Web of Science and CENTRAL databases were screened, focusing on HTO research in combination with alternative planning approaches. RESULTS: Eight out of 828 studies were included, with seven simulation studies based on finite element analysis and multi-body dynamics. The planning approaches incorporated gradual degrees of realignment parameters (weight-bearing line shift, medial proximal tibial angle, hip- knee-ankle, knee joint line orientation), simulating their effect on knee kinematics, contact force/stress, Von Mises and shear stress. Two studies proposed implementing individual correction magnitudes derived from preoperatively predicted knee adduction moments. CONCLUSION: Most planning methods depend on static alignment assessments, neglecting an adequate loading-depending profile. They are confined to their conceptual phases, making the associated planning methods unviable for current clinical use. Y1 - 2024 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-98227 ER - TY - GEN A1 - Cordes, Frank A1 - Weber, Marcus A1 - Schmidt-Ehrenberg, Johannes T1 - Metastable Conformations via successive Perron-Cluster Cluster Analysis of dihedrals N2 - Decomposition of the high dimensional conformational space of bio-molecules into metastable subsets is used for data reduction of long molecular trajectories in order to facilitate chemical analysis and to improve convergence of simulations within these subsets. The metastability is identified by the Perron-cluster cluster analysis of a Markov process that generates the thermodynamic distribution. A necessary prerequisite of this analysis is the discretization of the conformational space. A combinatorial approach via discretization of each degree of freedom will end in the so called ''curse of dimension''. In the following paper we analyze Hybrid Monte Carlo simulations of small, drug-like biomolecules and focus on the dihedral degrees of freedom as indicators of conformational changes. To avoid the ''curse of dimension'', the projection of the underlying Markov operator on each dihedral is analyzed according to its metastability. In each decomposition step of a recursive procedure, those significant dihedrals, which indicate high metastability, are used for further decomposition. The procedure is introduced as part of a hierarchical protocol of simulations at different temperatures. The convergence of simulations within metastable subsets is used as an ''a posteriori'' criterion for a successful identification of metastability. All results are presented with the visualization program AmiraMol. T3 - ZIB-Report - 02-40 KW - metastability KW - Perron-Cluster Cluster Analysis KW - curse of dimension KW - Hybrid Monte Carlo KW - significant dihedrals Y1 - 2002 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-7074 ER - TY - GEN A1 - May, Andreas A1 - Eisenhardt, Steffen A1 - Schmidt-Ehrenberg, Johannes A1 - Cordes, Frank T1 - Rigid body docking for Virtual Screening N2 - A recently developed algorithm allows Rigid Body Docking of ligands to proteins, regardless of the accessibility and location of the binding site. The Docking procedure is divided into three subsequent optimization phases, two of which utilize rigid body dynamics. The last one is applied with the ligand already positioned inside the binding pocket and accounts for full flexibility. Initially, a combination of geometrical and force-field based methods is used as a Coarse Docking strategy, considering only Lennard-Jones interactions between the target and pharmaceutically relevant atoms or functional groups. The protein is subjected to a Hot Spot Analysis, which reveals points of high affinity in the protein environment towards these groups. The hot spots are distributed into different subsets according to their group affiliation. The ligand is described as a complementary point set, consisting of the same subsets. Both sets are matched in $\mathrm{I\!R}^{3}$, by superimposing members of the same subsets. In the first instance, steric inhibition is nearly neglected, preventing the system's trajectory from trapping in local minima and thus from finding false positive solutions. Hence the exact location of the binding site can be determined fast and reliably without any additional information. Subsequently, errors resulting from approximations are minimized via finetuning, this time considering both Lennard-Jones and Coulomb forces. Finally, the potential energy of the whole complex is minimized. In a first evaluation, results are rated by a reduced scoring function considering only noncovalent interaction energies. Exemplary Screening results will be given for specific ligands. T3 - ZIB-Report - 03-47 KW - docking KW - point matching KW - identification of active sites Y1 - 2003 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-7690 ER - TY - GEN A1 - Schmidt-Ehrenberg, Johannes A1 - Hege, Hans-Christian T1 - Visualizing Quantum Mechanical Phenomena N2 - In this paper we discuss several ways to visualize stationary and non-stationary quantum mechanical systems. We demonstrate an approach for the quantitative interpretation of probability density isovalues which yields a reasonable correlation between isosurfaces for different timesteps. As an intuitive quantity for visualizing the momentum of a quantum system we propose the probability flow density which can be treated by vector field visualization techniques. Finally, we discuss the visualization of non-stationary systems by a sequence of single timestep images. T3 - ZIB-Report - SC-99-39 KW - quantum dynamics KW - isosurfaces KW - probability flow KW - animation Y1 - 1999 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4287 ER - TY - GEN A1 - Schmidt-Ehrenberg, Johannes A1 - Hege, Hans-Christian T1 - Visual Analysis of Molecular Conformations by Means of a Dynamic Density Mixture Model N2 - We propose an approach for transforming the sampling of a molecular conformation distribution into an analytical model based on Hidden Markov Models. The model describes the sampled shape density as a mixture of multivariate unimodal densities. Thus, it delivers an interpretation of the sampled density as a set of typical shapes that appear with different probabilities and are characterized by their geometry, their variability and transition probabilities between the shapes. The gained model is used to identify atom groups of constant shape that are connected by metastable torsion angles. Based on this description an alignment for the original sampling is computed. As it takes into account the different shapes contained in the sampled set, this alignment allows to compute reasonable average shapes and meaningful shape density plots. Furthermore, it enables us to visualize typical conformations. T3 - ZIB-Report - 05-02 KW - multimodal circular distribution KW - mixture estimation KW - molecular conformations Y1 - 2004 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-8361 ER - TY - GEN A1 - Horenko, Illia A1 - Schmidt-Ehrenberg, Johannes A1 - Schütte, Christof T1 - Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models T2 - Computational Life Sciences II Y1 - 2006 VL - 4216 SP - 98 EP - 115 PB - Springer ER - TY - CHAP A1 - Schmidt-Ehrenberg, Johannes A1 - Hege, Hans-Christian T1 - Visual analysis of molecular conformations by means of a dynamic density mixture model T2 - Computational Life Sciences: First International Symposium, CompLife 2005 Y1 - 2005 VL - 3695 SP - 229 EP - 240 PB - Springer CY - Konstanz, Germany ER - TY - JOUR A1 - Juds, Carmen A1 - Schmidt, Johannes A1 - Weller, Michael A1 - Lange, Thorid A1 - Conrad, Tim A1 - Boerner, Hans T1 - Combining Phage Display and Next-generation Sequencing for Materials Sciences: A Case Study on Probing Polypropylene Surfaces JF - Journal of the American Chemical Society N2 - Phage display biopanning with Illumina next-generation sequencing (NGS) is applied to reveal insights into peptide-based adhesion domains for polypropylene (PP). One biopanning round followed by NGS selects robust PP-binding peptides that are not evident by Sanger sequencing. NGS provides a significant statistical base that enables motif analysis, statistics on positional residue depletion/enrichment, and data analysis to suppress false-positive sequences from amplification bias. The selected sequences are employed as water-based primers for PP?metal adhesion to condition PP surfaces and increase adhesive strength by 100\% relative to nonprimed PP. Y1 - 2020 U6 - https://doi.org/10.1021/jacs.0c03482 VL - 142 IS - 24 SP - 10624 EP - 10628 ER -