The application of chemistry concepts in biological settings plays an important role in the interdisciplinary field of drug discovery and development. This is true for molecular docking, where an understanding of intermolecular forces and noncovalent interactions is useful for rational drug design and development. Here we report the design and use…

We report a molecular modeling study for undergraduate students aimed at carrying out an analysis of small molecules using a systematic conformational search with VEGA ZZ, a freely available software program. Conformational analyses were performed using a systematic search based on variations of torsion angles. First, the conformations of n-butane…

Augmented/virtual realities (ARs/VRs) promise to revolutionize STEM education. However, most easy-to-use tools are limited to static visualizations, which limits the approachable content, whereas more interactive and dynamic alternatives require costly hardware, preventing large-scale use and evaluation of pedagogical effects. Here, we introduce…

The increasing use of information technology in the discovery of new molecular entities encourages the use of modern molecular-modeling tools to help teach important concepts of drug design to chemistry and pharmacy undergraduate students. In particular, statistical models such as quantitative structure--activity relationships (QSAR)--often as its…

Classroom response systems are an important tool in many active learning pedagogies. They support real-time feedback on student learning and promote student engagement, even in large classrooms, by allowing instructors to solicit an answer to a question from all students and show the results. Existing classroom response systems are general purpose…

In response to the closure of many university laboratories due to the COVID-19 pandemic in 2020, a handbook and remote webinar approach designed to support students in the use of software tools for computer-aided drug design has been developed. Specifically, the course has been designed for chemistry and pharmacy students who have little or no…

An open-source electrochemistry simulation package has been developed that simulates the electrode processes of four reaction mechanisms and two typical electroanalysis techniques: cyclic voltammetry and chronoamperometry. Unlike other open-source simulation software, this package balances the features with ease of learning and implementation and…

Additive manufacturing (3D printing) is a technology with near-unlimited potential for the chemical educator. However, its adoption into higher education has been limited by the dual requirements of expertise in 3D printing and 3D computer-aided design (CAD). Thus, its reported utilization in the chemistry curriculum has been within the creation…