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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

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Computational modeling of multicellular systems evolution in tissue engineering

Computational modeling of multicellular systems evolution in...

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IEEE 16th International Conference on Intelligent Engineering Systems, INES 2012

作者： Robu, Andreea Stoicu-Tivadar, Lacramioara Neagu, Adrian Department of Automation and Applied Informatics Politehnica University Timişoara Romania Center for Modeling Biological Systems and Data Analysis Victor Babeş University of Medicine and Pharmacy Timişloara Romania

ISBN: (纸本)9781467326957

Tissue engineering is a novel research field that covers a wide range of applications, which consist in developing biological substitutes capable to replace or repair injured or damaged tissues. In the top-down approach to tissue engineering, the biological substitutes are obtained by culturing living cells on scaffolds made of biocompatible and biodegradable materials. Cells are harvested from the patient, expanded in Petri dishes, and seeded onto scaffolds. Tissue engineering research is motivated by transplantable organ shortage. Mathematical and computational methods are used for modeling and designing scaffolds and for simulating in vivo and in vitro morphogenesis. To simulate how scaffolds are populated by cells, we developed three-dimensional computational models of cubic pore scaffolds for studying the energetic and geometric conditions that lead to a uniform and rapid cell seeding. We characterized the evolution of multicellular systems, taking into consideration the differential adhesion hypothesis, which states that cells move in their environment until they reach the minimum energy configuration of the system. Based on the Metropolis Monte Carlo method, the evolution of the cells' center of mass is analyzed, providing information about the distribution of cells in the scaffold. We also monitored the fraction of cells attached to the scaffold. © 2012 IEEE.

关键词： Cells

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Computational modeling of multicellular systems evolution in tissue engineering

Computational modeling of multicellular systems evolution in...

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IEEE International Conference on Intelligent Engineering Systems (INES)

作者： Andreea Robu Lacramioara Stoicu-Tivadar Adrian Neagu Department of Automation and Applied Informatics Politehnica University Timisoara Romania Center for Modeling Biological Systems and Data Analysis Victor Babeş University of Medicine and Pharmacy Timisoara Romania

关键词： Suspensions Computational modeling Evolution (biology) Tissue engineering Biological system modeling Biological systems Cells (biology)

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Simulation of cellular aggregate seeding of porous scaffolds

Simulation of cellular aggregate seeding of porous scaffolds

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International Conference on Computers and Computing, ICCC'11

作者： Robu, Andreea Stoicu-Tivadar, Lacramioara Neagu, Adrian Department of Automation and Applied Informatics Politehnica University of Timisoara 2 Vasile Parvan Bv. 300223 Timişoara Romania Center for Modeling Biological Systems and Data Analysis Department of Biophysics and Medical Informatics Victor Babes University of Medicine and Farmacy Timisoara 2 Eftimie Murgu Bv. 300041 Timisoara Romania

ISBN: (纸本)9781618040008

Tissue engineering is a revolutionary domain which offers an alternative to traditional transplants, through in vitro synthesis of tissue constructs. Tissue constructs are obtained by harvesting cells extracted from patients, on a porous scaffold. The quality of the tissue construct and the rapidity with which it is obtained are two very important factors for clinical applications. The paper presents the evolution of a spherical multicellular aggregate located on the surface of a porous scaffold, observing the conditions that lead to an uniform and rapid distribution of cells in the scaffold. The evolution of the multicellular system was simulated using an algorithm based on the Metropolis Monte Carlo method, considering that cells tend to form a large number of connections with their neighbours (other cells or substrate). Based on different configurations obtained after running a number of Monte Carlo steps, the influence of the cell-cell interaction energy, the cellsubstrate interaction energy as well as the influence of the scaffold's geometry on the distribution of cells in the scaffold is studied. An analysis is made on the evolution of the cells' centre of mass , as well as on the evolution of the concentration of cells remained in the culture medium, after running a number of Monte Carlo steps.

关键词： Cells

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A computer simulation study of cell seeding of a porous biomaterial

A computer simulation study of cell seeding of a porous biom...

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IEEE International Joint Conferences on Computational Cybernetics and Technical Informatics, ICCC-CONTI 2010

作者： Robu, A.P. Neagu, A. Stoicu-Tivadar, L. Department of Automation and Applied Informatics Politehnica University of Timisoara Bd. Vasile Parvan no. 2 300223 Timisoara Romania Center for Modeling Biological Systems Data Analysis Department of Biophysics and Medical Informatics Victor Babes University of Medicine and Farmacy Timisoara Bd. Eftimie Murgu no.2 300041 Timisoara Romania

ISBN: (纸本)9781424474332

Tissue engineering is a part of regenerative medicine that handles in vitro creation of biological tissue substitutes which may repair or substitute injured or diseased parts of the body. In order to create tissue structures, biocompatible materials with a porous structure (scaffolds) are used as support for cells. The paper presents the stages of development and the software application that results, used as support for the study of cell seeding of a three-dimensional scaffold. The application uses an algorithm based on the Metropolis Monte Carlo method. The program was developed by using the Visual *** programming environment. Ideally, cell seeding should be fast and should achieve an uniform distribution of the cell population in the scaffold. In a first stage, the program creates the initial configuration of the system consisting of a cell suspension placed in the neighborhood of a scaffold immersed in cell culture medium. Starting from this configuration, using our software application the movement of the cells in suspension is studied as well as their potential of getting attached to the biomaterial. © 2010 IEEE.

关键词： Cell culture

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A computer simulation study of cell seeding of a porous biomaterial

A computer simulation study of cell seeding of a porous biom...

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International Conference on Computational Cybernetics (ICCC)

作者： A. P. Robu A. Neagu L. Stoicu-Tivadar Department of Automation and Applied Informatics Politehnica University Timisoara Timisoara Romania Center for Modeling Biological Systems and Data Analysis Department of Biophysics and Medical Informatics Victor Babes University of Medicine and Pharmacy Timisoara Timisoara Romania

ISBN: (纸本)9781424474325;9781424474332

关键词： Computer simulation Application software Tissue engineering Regeneration engineering In vitro Biological tissues Biological materials Biomedical materials Programming environments Potential well

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Partial Phase Synchronization for Multivariate Synchronizing Systems

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Physical Review Letters 2006年第20期96卷 208103-208103页

作者： Björn Schelter Matthias Winterhalder Rainer Dahlhaus Jürgen Kurths Jens Timmer FDM Freiburg Center for Data Analysis and Modeling University of Freiburg Eckerstraße 1 79104 Freiburg Germany Bernstein Center for Computational Neuroscience Freiburg University of Freiburg Germany Physics Department University of Freiburg Hermann-Herder Straße 3 79104 Freiburg Germany Department of Applied Mathematics University of Heidelberg Im Neuenheimer Feld 294 69120 Heidelberg Germany Nonlinear Dynamics Group Institute of Physics University of Potsdam 14415 Potsdam Germany

Graphical models applying partial coherence to multivariate time series are a powerful tool to distinguish direct and indirect interdependencies in multivariate linear systems. We carry over the concept of graphical models and partialization analysis to phase signals of nonlinear synchronizing systems. This procedure leads to the partial phase synchronization index which generalizes a bivariate phase synchronization index to the multivariate case and reveals the coupling structure in multivariate synchronizing systems by differentiating direct and indirect interactions. This ensures that no false positive conclusions are drawn concerning the interaction structure in multivariate synchronizing systems. By application to the paradigmatic model of a coupled chaotic Roessler system, the power of the partial phase synchronization index is demonstrated.

关键词： Multivariable systems

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modeling Demand for Inventory Management of Slow-Moving Items in Case of Reporting Errors

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IFAC Proceedings Volumes 2004年第4期37卷 27-32页

作者： Alexandre Dolgui Anatoly Pashkevich Maxim Pashkevich Scientific Methods for Industrial Management Dept. (MSGI) Industrial Engineering and Computer Sciences Center (G2I) Ecole de Mines de Saint Etienne 158 Cours Fauriel 42023 Saint Etienne France Robotic Laboratory Department of Automatic Control Belarusian State University of Informatics and Radioelectronics 6 P.Brovka St. Minsk 220027 Belarus Department of Mathematical Modeling and Data Analysis Faculty of Applied Mathematics and Computer Science Belarusian State University Skarina Av. 4 Minsk 220050 Belarus

The paper is devoted to the problem of modeling demand for inventory management of slow-moving items in the case of reporting errors. It is proposed a generalization of the beta-binomial demand model that takes into account possible reporting errors in the learning sample. For the new model, there are developed identification and forecasting algorithms that provide consistent estimators of the model parameters and mean square optimal forecasts. The efficiency of the proposed approach is illustrated by an application example for slow-moving car parts.

关键词： inventory control error correction statistical inference parameter estimation prediction methods

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