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Blick in die Zukunft: Computersimulationen ergänzen die Heranführung von Schülerinnen und Schülern an naturwissenschaftliche Arbeitsweisen
CHEMKON Pub Date : 2018-10-18 , DOI: 10.1002/ckon.201800001
Insa Stamer 1 , Femke Beiroth 2 , Stefan Schwarzer 3 , Bernd Hartke 4 , Thisbe K. Lindhorst 2 , Ilka Parchmann 1
Affiliation  

A central aspect in chemistry is the synthesis of chemical compounds in laboratories, although these processes are often time consuming and expensive. Today, using increasingly more powerful computers and continuously improved software and algorithms, it is possible to analyse molecules not only in the laboratory. Instead, properties, dynamics and reactions of molecules can be predicted using computational modelling. As a subfield of chemistry, theoretical chemistry is constantly gaining importance. In this article, a simulation experiment is presented, which makes the simulation of molecules accessible for students at school and university level. As an example, the computational analysis of molecules is shown, which prevent the adhesion of E. coli bacteria to human cells. This research aims at treating inflammatory diseases of the urogenital tract such as cystitis without the use of antibiotics.

中文翻译:

Blick in Zukunft:计算机仿真,自然学习和自然学习

化学的中心方面是实验室中化合物的合成,尽管这些过程通常既费时又昂贵。如今,使用功能越来越强大的计算机以及不断改进的软件和算法,不仅可以在实验室中分析分子,这是可能的。取而代之的是,可以使用计算模型来预测分子的特性,动力学和反应。作为化学的一个子领域,理论化学一直在变得越来越重要。在本文中,我们提供了一个模拟实验,该模拟实验使学校和大学级别的学生都可以进行分子的模拟。例如,显示了分子的计算分析,该分子阻止了大肠杆菌对人类细胞的粘附。
更新日期:2018-10-18
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