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1.
Paula Bracco Hein J. Wijma Bastian Nicolai Jhon Alexander Rodriguez Buitrago Thomas Klünemann Agustina Vila Patrick Schrepfer Wulf Blankenfeldt Dick B. Janssen Prof. Dr. Anett Schallmey 《Chembiochem : a European journal of chemical biology》2021,22(6):1099-1110
CYP154C5 from Nocardia farcinica is a P450 monooxygenase able to hydroxylate a range of steroids with high regio- and stereoselectivity at the 16α-position. Using protein engineering and substrate modifications based on the crystal structure of CYP154C5, an altered regioselectivity of the enzyme in steroid hydroxylation had been achieved. Thus, conversion of progesterone by mutant CYP154C5 F92A resulted in formation of the corresponding 21-hydroxylated product 11-deoxycorticosterone in addition to 16α-hydroxylation. Using MD simulation, this altered regioselectivity appeared to result from an alternative binding mode of the steroid in the active site of mutant F92A. MD simulation further suggested that the entrance of water to the active site caused higher uncoupling in this mutant. Moreover, exclusive 15α-hydroxylation was observed for wild-type CYP154C5 in the conversion of 5α-androstan-3-one, lacking an oxy-functional group at C17. Overall, our data give valuable insight into the structure–function relationship of this cytochrome P450 monooxygenase for steroid hydroxylation. 相似文献
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Bolette Sandford Pedersen Sanni Nimb Jørg Asmussen Nicolai Hartvig Sørensen Lars Trap-Jensen Henrik Lorentzen 《Language Resources and Evaluation》2009,43(3):269-299
This paper is a contribution to the discussion on compiling computational lexical resources from conventional dictionaries.
It describes the theoretical as well as practical problems that are encountered when reusing a conventional dictionary for
compiling a lexical-semantic resource in terms of a wordnet. More specifically, it describes the methodological issues of
compiling a wordnet for Danish, DanNet, from a monolingual basis, and not—as is often seen—by applying the translational expansion method with Princeton WordNet as the English source.
Thus, we apply as our basis a large, corpus-based printed dictionary of modern Danish. Using this approach, we discuss the
issues of readjusting inconsistent and/or underspecified hyponymy hierarchies taken from the conventional dictionary, sense
distinctions as opposed to the synonym sets of wordnets, generating semantic wordnet relations on the basis of sense definitions,
and finally, supplementing missing or implicit information. 相似文献
5.
Localized Synthesis of Iron Oxide Nanowires and Fabrication of High Performance Nanosensors Based on a Single Fe2O3 Nanowire 下载免费PDF全文
Oleg Lupan Vasile Postica Niklas Wolff Oleksandr Polonskyi Viola Duppel Victor Kaidas Eugen Lazari Nicolai Ababii Franz Faupel Lorenz Kienle Rainer Adelung 《Small (Weinheim an der Bergstrasse, Germany)》2017,13(16)
A composed morphology of iron oxide microstructures covered with very thin nanowires (NWs) with diameter of 15–50 nm has been presented. By oxidizing metallic Fe microparticles at 255 °C for 12 and 24 h, dense iron oxide NW networks bridging prepatterned Au/Cr pads are obtained. X‐ray photoelectron spectroscopy studies reveal formation of α‐Fe2O3 and Fe3O4 on the surface and it is confirmed by detailed high‐resolution transmission electron microscopy and selected area electron diffraction (SAED) investigations that NWs are single phase α‐Fe2O3 and some domains of single phase Fe3O4. Localized synthesis of such nano‐ and microparticles directly on sensor platform/structure at 255 °C for 24 h and reoxidation at 650 °C for 0.2–2 h, yield in highly performance and reliable detection of acetone vapor with fast response and recovery times. First nanosensors on a single α‐Fe2O3 nanowire are fabricated and studied showing excellent performances and an increase in acetone response by decrease of their diameter was developed. The facile technological approach enables this nanomaterial as candidate for a range of applications in the field of nanoelectronics such as nanosensors and biomedicine devices, especially for breath analysis in the treatment of diabetes patients. 相似文献
6.
M. Probst M. Lülfesmann M. Nicolai H.M. Bücker M. Behr C.H. Bischof 《Computer Methods in Applied Mechanics and Engineering》2010,199(17-20):997-1005
The difficulties arising in the numerical solution of PDE-constrained shape optimization problems are manifold. Key ingredients are the optimization strategy and the shape deformation method. Furthermore, the robustness of the optimal shape with respect to simulation parameters is of great interest. In this paper, we consider fluid flows described by the incompressible Navier–Stokes equations. Previous studies on artificial bypass grafts indicated the need for specific constitutive models to account for the non-Newtonian nature of blood; in particular, the constitutive model was shown to affect the solution of the shape optimization problem. We employ a shape optimization framework that couples a finite element solver with quasi-Newton-type optimizers and a Bezier spline shape parametrization. To compute derivatives of the optimal shapes with respect to viscosity, we transform the entire optimization framework by combining the automatic differentiation tools Adifor2 and TAPENADE. We demonstrate the impact of the geometry parametrization and of geometric constraints on the optimization outcome. Finally, we employ the transformed framework to compute the sensitivity of the optimal shape of bypass grafts with respect to kinematic viscosity. The resulting sensitivities predict very accurately the influence of viscosity changes on the optimal shape. The proposed methodology provides a powerful tool to further investigate the necessity of intricate constitutive models by taking derivatives with respect to model parameters. 相似文献
7.
We present an overview of various edge and line oriented approaches to contour detection that have been proposed in the last two decades. By edge and line oriented we mean methods that do not rely on segmentation. Distinction is made between edges and contours. Contour detectors are divided in local and global operators. The former are mainly based on differential analysis, statistical approaches, phase congruency, rank order filters, and combinations thereof. The latter include computation of contour saliency, perceptual grouping, relaxation labeling and active contours. Important aspects are covered, such as preprocessing aimed to suppress texture and noise, multiresolution techniques, connections between computational models and properties of the human visual system, and use of shape priors. An overview of procedures and metrics for quantitative performance evaluation is also presented. Our main conclusion is that contour detection has reached high degree of sophistication, taking into account multimodal contour definition (by luminance, color or texture changes), mechanisms for reducing the contour masking influence of noise and texture, perceptual grouping, multiscale aspects and high-level vision information. 相似文献
8.
Nicole Altvater-Mackensen Gregor Balicki Lucie Bestakowa Bianca Bocatius Johannes Braun Lars Brehmer Verena Brune Kirstina Eigemeier F&#;sun Erdem Ralf Fritscher Anne Jacobs Bernd Klingsporn Marcin Kosinski Julia Kuntze Ju-Ra Lee Anna Osterhage Martin Probost Thorsten Risch Tobias Schmitt Wolfgang G. Stock Anja Sturm Katrin Weller Kerstin Werner 《Scientometrics》2005,63(3):463-529
Summary We operationalize scientific output in a region by means of the number of articles (as in the SciSearch database) per year and technology output by means of the number of patent applications (as in the database of the European Patent Office) per priority year. All informetric analyses were done using the DIALOG online-system. The main research questions are the following: Which scientific and technological fields or topics are most influent within a region and which institutions or companies are mainly publishing articles or holding patents? Do the distributions of regional science and technology fields and of publishing institutions follow the well-known informetric function? Are there - as it is expected - only few fields and few institutions which dominate the region? Is there a connection between the economic power of a region and the regional publication and patent output? Examples studied in detail are seven German regions: Aachen, Düsseldorf, Hamburg, Köln (Cologne), Leipzig - Halle - Dessau, München (Munich), and Stuttgart. Three different indicators were used, science and technology attraction of a region (number of scientific articles and patents), science and technology intensity (articles and patents per 1,000 inhabitants), and science and technology density (articles and patents per 1 billion EURO gross value added). Top region concerning both attraction and intensity is Munich, concerning density it is Aachen. 相似文献
9.
L. Ratke S. Steinbach G. Müller M. Hainke J. Friedrich A. Roosz Y. Fautrelle M. D. Dupuoy G. Zimmermann A. Weiss J. Lacaze R. Valdes G -U. Grün H -P. Nicolai H. Gerke-Cantow 《Microgravity science and technology》2005,16(1-4):99-103
The MICAST research program focuses on a systematic analysis of the effect of convection on the microstructure evolution in cast Al-alloys. The experiments within MICAST are carried out under well defined thermally and magnetically controlled, convective boundary conditions and analyzed using advanced diagnostics and theoretical modeling, involving phase field simulation, micro-modeling and global simulation of heat and mass transport. The MICAST team uses as a model material the Al-Si base alloys. This paper gives a brief overview on recent experimental results of the MICAST team on the effect of rotating magnetic fields on microstructure in AlSi alloys. 相似文献
10.
We study a hybrid MIP/CP solution approach in which CP is used for detecting infeasibilities and generating cuts within a branch-and-cut algorithm for MIP. Our framework applies to MIP problems augmented by monotone constraints that can be handled by CP. We illustrate our approach on a generic multiple machine scheduling problem, and present a number of computational experiments. 相似文献