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Leon Wehrhan Prof. Dr. Alexander Hillisch Dr. Stefan Mundt Dr. Adrian Tersteegen Dr. Katharina Meier 《ChemMedChem》2020,15(21):2010-2018
Target druggability assessment is an integral part of the early target characterization and selection process in pharmaceutical industry. Here, we investigate a set of five different serine proteases from the blood coagulation cascade. The aim of this study is twofold. Firstly, leveraging the wealth of available in-house high-throughput screening (HTS) data, we analyze HTS hit rates and discuss their predictive value for the development of small molecule (SMOL) candidates. Purely structure-activity relationship (SAR) based druggability ratings are compared with computational protein-structure based druggability assessments. Secondly, we evaluate the impact of using conformational ensembles from molecular dynamics (MD) simulations instead of single static crystal structures as basis for computational druggability assessments. Based on this study, we recommend incorporating molecular dynamics routinely into the early target characterization process, especially if only a single X-ray structure is available. 相似文献
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侧挂式磁悬浮回转系统拥有两根具有单磁场峰值的永磁轨道。在环形真空管道中,该系统的磁悬浮车可以在6 mm悬浮间隙下达到80 km/h的运行速度。在不大幅改变整体结构的条件下,探讨了一种增大系统运行速度的途径。通过将2个平行的永磁轨道合并成1个具有三磁场峰值的单轨,将显著增强系统的悬浮力,从而有望提高系统的运行速度。然而车体质量的增加将抵消悬浮力增加带来的效应。综合评估二者的影响,结果表明,相比较于具有单磁峰的双轨,具有三磁场峰值的单轨能让系统获得更高的运行速度。并且,对于三磁峰单轨系统,其最大运行速度随超导块数量的增加而增加。相比较于单峰磁轨而言,当超导块列数为17时,三峰磁轨系统的运行速度可以增大8.2%。 相似文献
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In this work, we perform a finite element method (FEM) analysis of the localised thermal quench of a high temperature superconducting (HTS) tape. One 3D thermo-electric coupling FEM model, which is constructed to address the actual development of the localised thermal quench occurred in the HTS tape, has been proposed. One quench experiment is performed to validate this model. It is shown that the mode can quantitatively reflect the dynamic and static quench characteristics when comparing the results of the experiment with the model. The FEM model generates an estimate of the location of the highest temperature and visualisation of the quench dynamics. 相似文献
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《低温学》2017
In the paper, the numerical method calculating asymmetric primary slot leakage inductances of Single-sided High-Temperature Superconducting (HTS) Linear Induction Motor (HTS LIM) is presented. The mathematical and geometric models of three-dimensional nonlinear transient electromagnetic field are established and the boundary conditions are also given. The established model is solved by time-stepping Finite Element Method (FEM). Then, the three-phase asymmetric primary slot leakage inductances under different operation conditions are calculated by using the obtained electromagnetic field distribution. The influences of the special effects such as longitudinal end effects, transversal edge effects, etc. on the primary slot leakage inductance are investigated. The presented numerical method is validated by experiments carried out on a 3.5 kW prototype with copper wires which has the same structures with the HTS LIM. 相似文献
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JIN Jian-xun GUO Yuan-chang ZHANG Gang WANG Hou-jun XU Hong-bing TIAN Shu-lin TONG Ling 《中国电子科技》2006,4(1):63-70
Silver-clad (Bi,Pb)2Sr2Ca2Cu3O10+x long wires produced by powder-in-tube techniques, which have been recognized as the first generation of the High Temperature Superconducting (HTS) wires, are expected to apply widely especially in strong current applications. In this work, the processing, characterization and application of the silver-clad (Bi,Pb)2Sr2Ca2Cu3Ol0+x HTS wires are summarized. The HTS wires are fabricated using the combination of powder-in-tube technique, and the resulting wires are fully characterized by the means of chemical analyses, microstructural observation, electrical and magnetic measurements. The relationship among fabrication parameters, chemical and microstructural characteristics, and electrical and magnetic properties are analyzed. Applications of the HTS wires have also been introduced according to their strong current behaviors with various prototype devices made. 相似文献
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This paper describes a TE013 mode dielectric resonator at 36.098 GHz. The dielectric resonator was formed by sandwiching a cylindrical piece of polished dielectric (sapphire) rod between two GdBa2Cu3O7–x (GBCO) High Temperature Superconductor (HTS) thin films. The resonator was tested as a two-port device at a temperature of 77 K. A 62700 unload quality factor Q
0 was obtained. The surface resistance (Rs) of the HTS film had been determined as 9.4 m at 77 K and 36 GHz. 相似文献
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This paper describes the prediction of temperature at the exit of subassemblies of a sodium cooled fast reactor using the NETFLOW code. Until present time, this plant dynamics calculation code is expected as a tool of nuclear education, and has been validated using data obtained at facilities or reactors cooled with water or sodium. A natural circulation test was conducted in the experimental fast reactor ‘Joyo’ with a 100 MW irradiation core. Also a turbine trip test was conducted in the prototype fast breeder reactor ‘Monju’. These tests were chosen to validate a model to calculate inter-subassembly heat transfer consisting of heat conduction and heat transfer by inter-wrapper flow. Based on the calculation for the natural circulation test in primary and secondary loops of ‘Joyo’, the model to calculate the heat transfer in radial direction of the inter-subassemblies simulated reasonable sodium temperature behaviors at the exit of subassemblies. Good agreement was also obtained in prediction of temperatures at the exit of the ‘Monju’ subassemblies. Through these validations, it was shown that the one-dimensional plant dynamics code NETFLOW could trace temperatures at the exit of the subassemblies of fast reactors with the inter-subassembly heat transfer model. 相似文献
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