Publisher: American Chemical Society (ACS)

Issue: 11

License: [{"start"=>{"date-parts"=>[[2019, 12, 12]], "date-time"=>"2019-12-12T00:00:00Z", "timestamp"=>1576108800000}, "content-version"=>"vor", "delay-in-days"=>142, "URL"=>"http://pubs.acs.org/page/policy/authorchoice_termsofuse.html"}]

Publication date(s): 2019/11/12 (print) 2019/07/23 (online)

Pages: 2488-2496

Volume: 96 Issue: 11

Journal: Journal of Chemical Education

Link: [{"URL"=>"http://pubs.acs.org/doi/pdf/10.1021/acs.jchemed.9b00181", "content-type"=>"application/pdf", "content-version"=>"vor", "intended-application"=>"unspecified"}, {"URL"=>"https://pubs.acs.org/doi/pdf/10.1021/acs.jchemed.9b00181", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}]

URL: http://dx.doi.org/10.1021/acs.jchemed.9b00181

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.