Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
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Simon J. Bennie [1] ; Kara E. Ranaghan [1] ; Helen Deeks [1] ; Heather E. Goldsmith [1] ; Michael B. O'Connor [1] ; Adrian J. Mulholland [1] ; David R. Glowacki [1]
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[1] University of Bristol
University of Bristol
Reino Unido
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- Localización: Journal of chemical education, ISSN 0021-9584, Vol. 96, Nº 11, 2019, págs. 2488-2496
- Idioma: inglés
- Texto completo no disponible (Saber más ...)
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Resumen
The reemergence of virtual reality (VR) in the past few years has led to affordable, high-quality commodity hardware that can offer new ways to teach, communicate, and engage with complex concepts. In a higher-education context, these immersive technologies make it possible to teach complex molecular topics in a way that may aid or even supersede traditional approaches such as molecular models, textbook images, and traditional screen-based computational environments. In this work we describe a study involving 22 third-year UK undergraduate chemistry students who undertook a traditional computational chemistry class complemented by an additional component which we designed to utilize real-time interactive molecular dynamics simulations in VR (iMD-VR). Exploiting the flexibility of an open-source iMD-VR framework which we recently described, the students were given three short tasks to complete in iMD-VR: (1) interactive rearrangement of the chorismate molecule to prephenate using forces obtained from density functional theory calculations; (2) unbinding of chorismate from the active site chorismate mutase enzyme using molecular mechanics forces calculated in real-time; and (3) docking of chorismate with chorismate mutase using real-time molecular mechanics forces. A student survey indicated that most students found the iMD-VR component more engaging than the traditional approach, and also that it improved their perceived educational outcomes and their interest in continuing on in the field of computational sciences.
