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MedChem Game: Gamification of Drug Design MedChem 游戏:药物设计游戏化
IF 2.5 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c0025310.1021/acs.jchemed.4c00253
Tomasz Danel*, Jan Łȩski, Sabina Podlewska and Igor T. Podolak, 

The growing importance of computer methods in drug discovery encourages greater accessibility of cheminformatics tools. The methods that enable automated analysis of molecules, e.g., molecular docking or machine learning models, remain out of reach for nonexpert computer users. To address the shortage of easily accessible tools that can be used to practice drug design, we created MedChem Game, an Android application that uses gamification and artificial intelligence to help users learn about medicinal chemistry and design new small-molecule drugs. Our application includes a simplified molecule drawing tool used to propose new drug candidates that can be docked to one of the four target proteins currently implemented in the game. Additionally, we have implemented a 3D ligand–protein viewer so that players can inspect molecular docking results. All the designed compounds are stored in a database with the sequence of operations the user performs. The key component of our system is a continuously trained deep generative model that utilizes user-developed compounds to improve the quality of generated molecules. Learning directly from the expertise and creativity of players, including medicinal chemists, could help advance computer-aided drug design in the future. Moreover, MedChem Game could be a useful supplement to courses on small-molecule drug design.

计算机方法在药物发现中的重要性与日俱增,这促使人们更容易获得化学信息学工具。对于非专业计算机用户来说,分子对接或机器学习模型等实现分子自动分析的方法仍然遥不可及。为了解决缺乏可用于药物设计实践的易用工具的问题,我们创建了 MedChem Game,这是一款安卓应用程序,利用游戏化和人工智能帮助用户学习药物化学知识并设计新的小分子药物。我们的应用程序包括一个简化的分子绘制工具,用于提出新的候选药物,这些候选药物可以与游戏中目前实现的四个目标蛋白质之一对接。此外,我们还提供了一个三维配体-蛋白质查看器,以便玩家查看分子对接结果。所有设计的化合物都存储在一个数据库中,其中包含用户执行的操作序列。我们系统的关键组成部分是一个持续训练的深度生成模型,它利用用户开发的化合物来提高生成分子的质量。直接从玩家(包括药物化学家)的专业知识和创造力中学习,有助于推进未来的计算机辅助药物设计。此外,MedChem Game 可以作为小分子药物设计课程的有益补充。
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引用次数: 0
Inquiry-Based Experiments with No-Mess Markers 使用无痕标记进行探究式实验
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c00919
Thomas S. Kuntzleman, Joshua B. Kenney, Melissa Hemling
A previous article in this Journal focuses on “No-Mess” coloring products that utilize the chemical reaction between colorless leuco dyes and zinc ions, which act as Lewis acids ( J. Chem. Educ. 2022, 99 (6), 2364−2371). This reaction causes the leuco dyes to become colored. There are two main types of No-Mess marking systems. The first type includes markers containing leuco dyes that become colored upon contact with zinc ions embedded in marking paper. In the second type, the system is reversed. The markers contain zinc ions that activate leuco dyes embedded in the paper. These products offer new opportunities for guided and open inquiry-based investigations. This paper reports that solutions of zinc ions develop the color of leuco marker dyes to a degree comparable with commercial systems. While solutions of other metal ions also induce this color change, they do so to a lesser extent. Therefore, using zinc ion solutions allows for experiments and demonstrations with No-Mess marking products to be more visually stimulating than those previously reported.
本期刊之前的一篇文章重点介绍了利用无色白兰地染料和锌离子(锌离子是路易斯酸)之间的化学反应制成的 "无残留 "着色产品(《化学教育杂志》,2022 年,99(6),2364-237)。2022,99 (6),2364-2371)。这种反应会使白基染料变色。无残留标记系统主要有两种类型。第一种类型包括含有白兰地染料的记号笔,这些染料与嵌入记号笔纸中的锌离子接触后会着色。第二种系统则相反。标记纸含有锌离子,可激活嵌入标记纸中的白兰地染料。这些产品为引导式探究和开放式探究提供了新的机会。本文报告说,锌离子溶液能使亮光标记染料显色,其程度可与商业系统媲美。虽然其他金属离子的溶液也会引起这种颜色变化,但程度较低。因此,与以前的报告相比,使用锌离子溶液可以使 "无痕标记 "产品的实验和演示更具视觉刺激性。
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引用次数: 0
Application of Specifications Grading to an Analytical Chemistry Lab 将规格分级应用于分析化学实验室
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c00784
Elizabeth B. Cerkez
Specifications Grading was implemented in a multisection upper-level analytical chemistry laboratory, the first reported for a full lab course redesign in the discipline or in an upper-level chemistry lab class. The primary goals of the redesign were (1) to assess student proficiency of three separate goals: techniques, data quality, and written communication, with three separate assignments, (2) to encourage growth across the semester, providing students the opportunity to show their improvement, and (3) to implement a clear grading system that emphasized equity across the multisection course. Mark distributions on assignments show an increase in students earning exemplary marks on first attempts as the semester progressed, indicating improvement not only within assignments but also across assignments. Student feedback surveys indicate high satisfaction with the grading scheme, with over 72% of survey respondents indicating they would like the grading scheme applied to other courses. Additionally, survey results demonstrate success in achieving the three goals, with students able to articulate the benefits associated with the priorities of the course structure. A particular focus was on the actionability and timeliness of instructor feedback, a hallmark of specifications grading, which students also highly rated. Teaching Assistant feedback indicated that, despite more time spent on grading, teaching satisfaction was higher compared to other courses. The use of regular student feedback to improve the course design is also discussed.
在多节高年级分析化学实验室中实施了 "规范评分",这是在本学科或高年级化学实验课中首次报道对实验课程进行全面重新设计。重新设计的主要目标是:(1) 通过三项独立的作业,评估学生对技术、数据质量和书面交流这三项独立目标的掌握程度;(2) 鼓励学生在整个学期中取得进步,为学生提供展示自己进步的机会;(3) 实施明确的评分制度,强调多科课程的公平性。作业的分数分布显示,随着学期的进展,第一次尝试就获得模范分数的学生人数有所增加,这表明学生不仅在作业内部,而且在不同作业之间都取得了进步。学生反馈调查显示,学生对评分标准的满意度很高,超过 72% 的调查对象表示希望将评分标准应用到其他课程中。此外,调查结果显示,在实现三个目标方面取得了成功,学生能够清楚地说明与课程结构优先事项相关的益处。一个特别的重点是教师反馈的可操作性和及时性,这是规范评分的一个标志,学生对此也给予了高度评价。助教反馈表明,尽管在评分上花费了更多时间,但与其他课程相比,教学满意度更高。此外,还讨论了如何利用定期的学生反馈来改进课程设计。
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引用次数: 0
Critical Chemical Literacy as a Main Goal of Chemistry Education Aiming for Climate Empowerment and Agency 将关键化学素养作为化学教育的主要目标,旨在提高气候赋权和能动性
IF 2.5 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c0045210.1021/acs.jchemed.4c00452
Jesper Sjöström*, Merve Yavuzkaya, Gonzalo Guerrero and Ingo Eilks, 

In this article, we regard what we call critical chemical literacy as a basis for climate empowerment and agency from a chemistry education point of view. We explain what we mean by critical chemical literacy by presenting four frameworks/models, all based on previous research but here developed with critical chemical literacy as a guiding principle. One of these frameworks/models consists of the following four main aspects: powerful chemical conceptual knowledge, powerful knowledge about chemical practices, powerful knowledge about chemistry in society, and eco-reflexive chemical agency. Another framework/model highlights three visions of chemistry education, from focusing only on concepts, via also focusing on context, to an inclusive, critical, and eco-reflexive vision focusing on complexity and responsibility. All four frameworks/models can support chemistry educators’ considerations concerning content, teaching, and learning in and about chemistry in relation to, for instance, climate issues.

在本文中,我们从化学教育的角度出发,将所谓的批判性化学素养视为气候赋权和能动 性的基础。我们通过提出四个框架/模型来解释我们所说的批判性化学素养的含义,这四个框架/模型都是基于以前的研究,但在这里是以批判性化学素养为指导原则而发展起来的。其中一个框架/模型包括以下四个主要方面:强大的化学概念知识、强大的化学实践知 识、强大的化学社会知识和生态反思性化学机构。另一个框架/模型强调了化学教育的三种愿景,从只关注概念,到关注情境,再到关注复杂性和责任的包容性、批判性和生态反思性愿景。所有这四个框架/模式都有助于化学教育者考虑与气候问题等有关的化学内容、教 学和学习。
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引用次数: 0
Efficient Detection of Low-Content Diamond Crystals in Sand via X-ray Powder Diffraction: A Guided-Inquiry Instrumental Analysis Laboratory Experiment 通过 X 射线粉末衍射高效检测砂中的低含量金刚石晶体:引导式仪器分析实验室实验
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c00730
Wanqun Zhang, Lingling Li, Quan Lan, Si Liu, Pingping Zhu
X-ray powder diffraction (XRPD) is a highly significant analytical method for the identification of crystalline phases in powder and solid samples. In this study, we introduced XRPD analysis into a guided-inquiry laboratory experiment for students to identify large-sized, low-content diamond crystals present in sand. This task presents a significant challenge for conventional XRPD phase analysis because when the grains in the specimen are both excessively large and very few, some reflections in the XRPD pattern may be anomalously intense or absent. Under the instructor’s guidance, the students endeavored to establish a method (rocking scanning) to assess the presence of low-content diamond crystals. In this creative work, a thorough rocking scan of the (111), (220), and (311) planes revealed the presence of low-content diamonds in the sand. Additionally, the students prepared standard mixture samples using commercial diamond powder to establish the detection limit of diamond crystals under the current conditions. The rocking-scan method simplifies the identification of large, low-content crystals in mixed-phase systems, typically requiring sophisticated equipment and techniques. Therefore, this experiment can be likened to a treasure-seeking activity in the sand. The experiment provided experience with a new analytical method that demanded considerations and analysis not common to the other methods discussed in the course. Students were motivated by the opportunity to design their own projects and by the real-world potential implications of their findings. Through this project, the instructors gained experience in applying XRPD analytical techniques in the field and in the classroom. The students likewise benefited as they gained a deep understanding of fundamental concepts of XRPD. Moreover, the utility of the guided-inquiry laboratory experiment considerably motivates students, enhances student learning, and improves student critical-thinking and problem-solving ability, according to the results of a student survey.
X 射线粉末衍射 (XRPD) 是一种非常重要的分析方法,可用于识别粉末和固体样品中的结晶相。在本研究中,我们将 X 射线粉末衍射分析引入了一个引导学生进行探究的实验室实验,以识别沙子中存在的大尺寸、低含量金刚石晶体。这项任务对传统的 XRPD 相分析提出了巨大挑战,因为当试样中的晶粒过大且数量极少时,XRPD 图样中的某些反射可能会异常强烈或消失。在老师的指导下,学生们努力建立了一种评估低含量金刚石晶体存在的方法(摇摆扫描)。在这项创造性的工作中,通过对 (111)、(220) 和 (311) 平面进行彻底的摇动扫描,发现沙子中存在低含量金刚石。此外,学生们还使用商用金刚石粉末制备了标准混合物样品,以确定在当前条件下金刚石晶体的检测极限。摇动扫描法简化了混相体系中大型低含量晶体的鉴定,而这通常需要复杂的设备和技术。因此,这次实验可以说是一次沙中寻宝活动。该实验提供了一种新分析方法的经验,需要考虑和分析课程中讨论的其他方法所不常见的问题。学生们有机会设计自己的项目,而且他们的发现对现实世界具有潜在的影响,这激发了他们的积极性。通过这个项目,教师获得了在现场和课堂上应用 XRPD 分析技术的经验。学生们也同样受益匪浅,因为他们对 XRPD 的基本概念有了深刻的理解。此外,根据学生调查的结果,指导探究实验室实验的实用性极大地调动了学生的积极性,增强了学生的学习效果,提高了学生的批判性思维和解决问题的能力。
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引用次数: 0
Virtual Reality in an Eco-Niche Undergraduate Organic Chemistry Laboratory Course: New Practice in Chemistry Lab Teaching 虚拟现实技术在生态型本科有机化学实验课程中的应用:化学实验教学的新实践
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c00099
Biljana Mojsoska, Prajakt Pande, Morten Erik Moeller, Praveen Ramasamy, Per Meyer Jepsen
Virtual reality (VR) tools are gaining attention among science educators. However, evaluations of VR’s educational effectiveness, particularly in ecological settings and hands-on lab-based undergraduate education (e.g., chemistry), remain limited. In this study, we report our efforts to implement VR as a laboratory pretraining activity in an introductory Organic Chemistry for first year undergraduate students. We developed a VR-integrated pedagogical practice for students (n = 59) enrolled in interdisciplinary studies at Roskilde University Denmark. The study procedure involved (i) a pretest, (ii) a virtual experiment to identify organic reactions performed in a VR simulation, (iii) a real lab experiment of selected organic reactions, and (iv) a post-test. To investigate learning outcomes, survey data were collected and analyzed for reliability and statistical gains across several cognitive and affective aspects of learning. We found that using VR simulations as a pretraining teaching tool improved students’ overall cognitive engagement with organic chemistry lab exercises. While there was no significant increase in students’ intrinsic motivation and self-efficacy, their post-intervention perceived learning scores were quite high. However, implementing VR pretraining intervention in ecological/niche lab courses is complex and involves several technical and pedagogical limitations that warrant further attention.
虚拟现实(VR)工具越来越受到科学教育工作者的关注。然而,对 VR 教育效果的评估,尤其是在生态环境和基于实验室的本科生实践教育(如化学)中的评估,仍然十分有限。在本研究中,我们报告了在本科一年级学生的有机化学入门课程中将 VR 作为实验室预培训活动的实施情况。我们为丹麦罗斯基勒大学跨学科学习的学生(n = 59)开发了一种 VR 一体化教学实践。研究程序包括:(i) 前测;(ii) 在 VR 模拟中进行虚拟实验以确定有机反应;(iii) 选定有机反应的真实实验室实验;(iv) 后测。为了调查学习成果,我们收集并分析了调查数据的可靠性以及在认知和情感学习方面的统计收益。我们发现,使用 VR 模拟作为预培训教学工具,提高了学生对有机化学实验练习的整体认知参与度。虽然学生的内在动机和自我效能感没有明显提高,但他们在干预后的感知学习得分却相当高。然而,在生态学/生态学实验课程中实施虚拟现实预培训干预非常复杂,涉及到一些技术和教学限制,值得进一步关注。
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引用次数: 0
Critical Chemical Literacy as a Main Goal of Chemistry Education Aiming for Climate Empowerment and Agency 将关键化学素养作为化学教育的主要目标,旨在提高气候赋权和能动性
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1021/acs.jchemed.4c00452
Jesper Sjöström, Merve Yavuzkaya, Gonzalo Guerrero, Ingo Eilks
In this article, we regard what we call critical chemical literacy as a basis for climate empowerment and agency from a chemistry education point of view. We explain what we mean by critical chemical literacy by presenting four frameworks/models, all based on previous research but here developed with critical chemical literacy as a guiding principle. One of these frameworks/models consists of the following four main aspects: powerful chemical conceptual knowledge, powerful knowledge about chemical practices, powerful knowledge about chemistry in society, and eco-reflexive chemical agency. Another framework/model highlights three visions of chemistry education, from focusing only on concepts, via also focusing on context, to an inclusive, critical, and eco-reflexive vision focusing on complexity and responsibility. All four frameworks/models can support chemistry educators’ considerations concerning content, teaching, and learning in and about chemistry in relation to, for instance, climate issues.
在本文中,我们从化学教育的角度出发,将所谓的批判性化学素养视为气候赋权和能动 性的基础。我们通过提出四个框架/模型来解释我们所说的批判性化学素养的含义,这四个框架/模型都是基于以前的研究,但在这里是以批判性化学素养为指导原则而发展起来的。其中一个框架/模型包括以下四个主要方面:强大的化学概念知识、强大的化学实践知 识、强大的化学社会知识和生态反思性化学机构。另一个框架/模型强调了化学教育的三种愿景,从只关注概念,到关注情境,再到关注复杂性和责任的包容性、批判性和生态反思性愿景。所有这四个框架/模式都有助于化学教育者考虑与气候问题等有关的化学内容、教 学和学习。
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引用次数: 0
Da Vinci Project: Educating Sustainability Change-Makers with Transdisciplinary Challenge-Based Learning and Design Thinking 达芬奇项目:通过跨学科挑战式学习和设计思维教育可持续发展的变革者
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-17 DOI: 10.1021/acs.jchemed.4c00158
Fieke Sluijs, Sabine G. Uijl, Eelco T.C. Vogt, Bert M. Weckhuysen
Sustainability transitions need professionals with specific skills and attitudes that students often do not develop in their regular chemistry education. To foster sustainability change-maker competencies, we suggest augmenting higher education curricula, e.g., chemical degree programs, with transdisciplinary challenge-based learning combined with design thinking. The Da Vinci Project at Utrecht University (UU) in The Netherlands explores this approach, aiming to cultivate the undergraduates’ sustainability change-maker competencies. After five years of experience, we reflected on the students’ learning outcomes in this UU honors program. We conclude that transdisciplinary challenge-based education combined with design thinking provides unique opportunities for students to develop valuable skills and attitudes for navigating sustainability transitions, including the transition toward sustainable chemistry. These involve collaboration, communication, creative thinking, integrative problem-solving, stakeholder engagement, openness, empathy, the ability to deal with uncertainty and complexity, self-awareness, critical reflection, courage, and perseverance.
可持续发展转型需要具备特定技能和态度的专业人员,而学生在常规化学教育中往往培养不出这些技能和态度。为了培养可持续发展变革者的能力,我们建议在高等教育课程(如化学学位课程)中增加跨学科挑战式学习和设计思维。荷兰乌特勒支大学(UU)的达芬奇项目探索了这一方法,旨在培养本科生的可持续变革能力。经过五年的经验积累,我们对乌特勒支大学这一荣誉项目中学生的学习成果进行了反思。我们得出的结论是,跨学科挑战式教育与设计思维相结合,为学生提供了独特的机会,培养他们在可持续发展转型(包括向可持续化学转型)过程中的宝贵技能和态度。这些技能和态度涉及合作、沟通、创造性思维、综合解决问题、利益相关者参与、开放性、同理心、应对不确定性和复杂性的能力、自我意识、批判性反思、勇气和毅力。
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引用次数: 0
Graphene Aerogel in the Classroom: A Tiered Approach to Learning and Analysis Using Scanning Electron Microscopy 课堂上的石墨烯气凝胶:使用扫描电子显微镜进行学习和分析的分层方法
IF 2.5 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-17 DOI: 10.1021/acs.jchemed.4c0072310.1021/acs.jchemed.4c00723
TaNia Donatto, Daniella Duran*, Abigail Carbone and Debbie G. Senesky, 

Graphene aerogel (GA) is an ultralightweight material that has garnered much attention within recent decades due to its unique properties and wide-ranging applications from environmental protection to electronic devices. However, it is not well-known outside of those who study it. A common tool for characterizing the microstructure of GA and materials generally on the micrometer and nanometer scales is scanning electron microscopy (SEM), a tool educators can access via the Remotely Accessible Instruments for Nanotechnology (RAIN) and Hitachi programs. Partnered with this technique, the novel attributes of GA make it a good candidate for introducing nanoscience, as well as engineering concepts and analysis, into the classroom across a variety of age groups prior to advanced postsecondary education. This activity outlines a framework for a tiered approach to learning, allowing educators to build off each tier to build understanding, incorporate new concepts into current lessons, and tailor content to the students’ resource capacity and background knowledge. Multiple modes of learning are outlined across three tiers, where instructors are encouraged to pick and choose what suits their learning environments the best. To demonstrate this, two cohorts of students, from local community colleges and a local elementary school, participated in a subset of the activities as a part of Stanford University’s nano@stanford outreach events. Both groups thoroughly engaged with the activity and, through surveys, indicated an overall trend that their interest and understanding of nanoscience and nanotechnology increased.

石墨烯气凝胶(GA)是一种超轻材料,因其独特的性能和从环境保护到电子设备的广泛应用,近几十年来备受关注。然而,它并不为研究它的人所熟知。扫描电子显微镜(SEM)是表征 GA 和材料微观结构(一般为微米和纳米尺度)的常用工具,教育工作者可以通过纳米技术远程访问仪器(RAIN)和日立计划获得这种工具。与这一技术相结合,GA 的新颖属性使其成为将纳米科学以及工程概念和分析引入中学后高级教育之前不同年龄段课堂的理想选择。本活动概述了分层学习方法的框架,使教育者能够在每一层的基础上加深理解,将新概念纳入当前课程,并根据学生的资源能力和背景知识调整内容。三个分层概述了多种学习模式,鼓励教师选择最适合自己学习环境的模式。为了证明这一点,来自当地社区学院和一所当地小学的两批学生参加了斯坦福大学 nano@stanford 外展活动的一个子活动集。两组学生都充分参与了活动,并通过调查表明,他们对纳米科学和纳米技术的兴趣和了解总体上呈上升趋势。
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引用次数: 0
Secondary School Teachers’ Beliefs about the Role of Culture in Chemistry Class and Their Ways of Considering and Engaging in It 中学教师对文化在化学课中的作用的看法及其思考和参与方式
IF 3 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-17 DOI: 10.1021/acs.jchemed.4c00404
Lilith Rüschenpöhler, Marlon Schneider, Silvija Markic
Due to the scarcity of studies on culturally responsive teaching in secondary school chemistry education, the goal of this study was to establish chemistry teachers’ beliefs about the role of culture in chemistry class and their ways of considering and engaging in it. Seven secondary school chemistry teachers were interviewed. The data were analyzed using qualitative content analysis against the backdrop of structuralist and poststructuralist conceptions of culture. The teachers regarded culture in general as an enrichment in school and many of them showed a very nuanced concept of culture, comprising both structuralist and poststructuralist elements. However, they accorded only minor importance to the impact of culture on chemistry teaching and learning and tended to employ only a structuralist view of culture in their chemistry classroom. This creates tensions in their teaching and could be a source of discriminatory practices in chemistry class. It is argued that chemistry-specific approaches to culturally relevant science teaching need to be developed and implemented in secondary school teacher education to support teachers’ equitable chemistry teaching in secondary school. Implications for chemistry education research and teaching are discussed.
由于有关中学化学教育中文化敏感性教学的研究很少,本研究旨在确定化学教师对文化在化学课中的作用的看法,以及他们考虑和参与文化的方式。七名中学化学教师接受了访谈。以结构主义和后结构主义的文化概念为背景,采用定性内容分析法对数据进行了分析。教师们普遍认为文化是对学校生活的丰富,他们中的许多人对文化的概念非常细微,既有结构主义的,也有后结构主义的。然而,他们对文化对化学教与学的影响却不太重视,在化学课堂上往往只采用结构主 义的文化观。这给他们的教学带来了矛盾,并可能成为化学课上歧视性做法的根源。研究认为,需要在中学教师教育中开发和实施针对化学的文化相关科学教学方法,以支持教师在中学开展公平的化学教学。讨论了化学教育研究和教学的意义。
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引用次数: 0
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