@misc{SchmidtEhrenberg1998, type = {Master Thesis}, author = {Schmidt-Ehrenberg, Johannes}, title = {Visualisierung chemischer Ratennetzwerke}, year = {1998}, language = {en} } @inproceedings{GiehlGowinEngelkeetal.2000, author = {Giehl, Michael and Gowin, Wolfgang and Engelke, Klaus and Karolczak, Marek and Hege, Hans-Christian and Schmidt-Ehrenberg, Johannes and Felsenberg, Dieter}, title = {Micro-CT zur Darstellung kontrastgebender Strukturen im Weichteilgewebe}, booktitle = {81. Deutscher R{\"o}ntgenkongress}, address = {Wiesbaden}, year = {2000}, language = {en} } @article{SchmidtEhrenbergBaumHege2001, author = {Schmidt-Ehrenberg, Johannes and Baum, Daniel and Hege, Hans-Christian}, title = {Visually stunning - Molecular conformations}, volume = {23}, journal = {The Biochemist}, number = {5}, pages = {22 -- 26}, year = {2001}, language = {en} } @inproceedings{SchmidtEhrenbergBaumHege2002, author = {Schmidt-Ehrenberg, Johannes and Baum, Daniel and Hege, Hans-Christian}, title = {Visualizing Dynamic Molecular Conformations}, booktitle = {Proceedings of IEEE Visualization 2002}, editor = {J. Moorhead, Robert and Gross, Markus and I. Joy, Kenneth}, publisher = {IEEE Computer Society Press}, address = {Boston MA, USA}, doi = {10.1109/VISUAL.2002.1183780}, pages = {235 -- 242}, year = {2002}, language = {en} } @phdthesis{SchmidtEhrenberg2008, author = {Schmidt-Ehrenberg, Johannes}, title = {Analysis and Visualization of Molecular Conformations}, year = {2008}, language = {en} } @inproceedings{HorenkoSchmidtEhrenbergSchuette2006, author = {Horenko, Illia and Schmidt-Ehrenberg, Johannes and Sch{\"u}tte, Christof}, title = {Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models}, volume = {4216}, booktitle = {Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006}, editor = {Berthold, Michael R. and Glen, Robert C. and Fischer, Ingrid}, publisher = {Springer}, doi = {10.1007/11875741_8}, pages = {74 -- 85}, year = {2006}, language = {en} } @article{KomnikFunkenZachowetal.2024, author = {Komnik, Igor and Funken, Johannes and Zachow, Stefan and Schmidt-Wiethoff, R{\"u}diger and Ellermann, Andree and Potthast, Wolfgang}, title = {Surgical planning in HTO - Alternative approaches to the Fujisawa gold-standard}, journal = {Technology and Health Care}, doi = {10.1177/09287329241299568}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-98227}, year = {2024}, abstract = {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.}, language = {en} } @misc{CordesWeberSchmidtEhrenberg2002, author = {Cordes, Frank and Weber, Marcus and Schmidt-Ehrenberg, Johannes}, title = {Metastable Conformations via successive Perron-Cluster Cluster Analysis of dihedrals}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-7074}, number = {02-40}, year = {2002}, abstract = {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.}, language = {en} } @misc{MayEisenhardtSchmidtEhrenbergetal.2003, author = {May, Andreas and Eisenhardt, Steffen and Schmidt-Ehrenberg, Johannes and Cordes, Frank}, title = {Rigid body docking for Virtual Screening}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-7690}, number = {03-47}, year = {2003}, abstract = {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.}, language = {en} } @misc{SchmidtEhrenbergHege1999, author = {Schmidt-Ehrenberg, Johannes and Hege, Hans-Christian}, title = {Visualizing Quantum Mechanical Phenomena}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-4287}, number = {SC-99-39}, year = {1999}, abstract = {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.}, language = {en} } @misc{SchmidtEhrenbergHege2004, author = {Schmidt-Ehrenberg, Johannes and Hege, Hans-Christian}, title = {Visual Analysis of Molecular Conformations by Means of a Dynamic Density Mixture Model}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-8361}, number = {05-02}, year = {2004}, abstract = {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.}, language = {en} } @misc{HorenkoSchmidtEhrenbergSchuette2006, author = {Horenko, Illia and Schmidt-Ehrenberg, Johannes and Sch{\"u}tte, Christof}, title = {Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models}, volume = {4216}, journal = {Computational Life Sciences II}, publisher = {Springer}, pages = {98 -- 115}, year = {2006}, language = {en} } @inproceedings{SchmidtEhrenbergHege2005, author = {Schmidt-Ehrenberg, Johannes and Hege, Hans-Christian}, title = {Visual analysis of molecular conformations by means of a dynamic density mixture model}, volume = {3695}, booktitle = {Computational Life Sciences: First International Symposium, CompLife 2005}, publisher = {Springer}, address = {Konstanz, Germany}, pages = {229 -- 240}, year = {2005}, language = {en} } @article{JudsSchmidtWelleretal.2020, author = {Juds, Carmen and Schmidt, Johannes and Weller, Michael and Lange, Thorid and Conrad, Tim and Boerner, Hans}, title = {Combining Phage Display and Next-generation Sequencing for Materials Sciences: A Case Study on Probing Polypropylene Surfaces}, volume = {142}, journal = {Journal of the American Chemical Society}, number = {24}, doi = {10.1021/jacs.0c03482}, pages = {10624 -- 10628}, year = {2020}, abstract = {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.}, language = {en} }