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Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality

Research output: Contribution to journalArticle

Original languageEnglish
JournalJournal of Chemical Education
Early online date31 Jul 2019
DOIs
DateAccepted/In press - 8 Jul 2019
DateE-pub ahead of print (current) - 31 Jul 2019

Abstract

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.

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