Peppy: A Virtual Reality Environment for Exploring the Principles of Polypeptide Structure

A key learning outcome for undergraduate biochemistry classes is a thorough understanding of the principles of protein structure. Traditional approaches to teaching this material, which include two-dimensional (2D) images on paper, physical molecular modelling kits, and projections of 3D structures into 2D, are unable to fully capture the dynamic, 3D nature of proteins. We have built a virtual reality application, Peppy, aimed at facilitating teaching of the principles of protein secondary structure. Rather than attempt to model molecules with the same fidelity to the underlying physical chemistry as existing, research-oriented molecular modelling approaches, we took the more straightforward approach of harnessing the Unity video game physics engine. Indeed, the simplicity and limitations of our model are a strength in a teaching context, provoking questions and thus deeper understanding. Peppy allows exploration of the relative effects of hydrogen bonding (and electrostatic interactions more generally), backbone ϕ/ψ angles, basic chemical structure and steric effects on polypeptide structure in an accessible format that is novel, dynamic and fun to use. As well as describing the implementation and use of Peppy, we discuss the outcomes of deploying Peppy in undergraduate biochemistry courses. STATEMENT Protein structure is inherently dynamic and three-dimensional, but traditional teaching tools are static and/or two-dimensional. We have developed a virtual reality teaching tool, Peppy, that facilitates undergraduate teaching of the principles of protein structure. We outline how Peppy works in terms of how it is used and what goes on ‘under the hood’. We then illustrate its use in undergraduate teaching, where its playful nature stimulated exploration and, thus, deeper understanding.

[1]  David R. Glowacki,et al.  Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality , 2019, Journal of Chemical Education.

[2]  Merry Wang,et al.  Accessible virtual reality of biomolecular structural models using the Autodesk Molecule Viewer , 2017, Nature Methods.

[3]  Jonas Boström,et al.  3D-Lab: a collaborative web-based platform for molecular modeling. , 2016, Future medicinal chemistry.

[4]  Jonas Boström,et al.  Molecular Rift: Virtual Reality for Drug Designers , 2015, J. Chem. Inf. Model..

[5]  Adrian J Mulholland,et al.  An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding , 2019, The Journal of chemical physics.

[6]  Min Zheng,et al.  ChemPreview: an augmented reality-based molecular interface. , 2017, Journal of molecular graphics & modelling.

[7]  A. Bondi van der Waals Volumes and Radii , 1964 .

[8]  Erick Martins Ratamero,et al.  Touching proteins with virtual bare hands , 2017, Journal of Computer-Aided Molecular Design.

[9]  V. Barone,et al.  Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data , 2016, International journal of quantum chemistry.

[10]  W. Delano The PyMOL Molecular Graphics System , 2002 .

[11]  Klaus Schulten,et al.  Immersive Molecular Visualization and Interactive Modeling with Commodity Hardware , 2010, ISVC.

[12]  Caroline Stefani,et al.  ConfocalVR: Immersive Visualization for Confocal Microscopy. , 2018, Journal of molecular biology.

[13]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[14]  Eugenia M. Kolasinski,et al.  Simulator Sickness in Virtual Environments. , 1995 .

[15]  Zahra Shahbazi,et al.  Mechanical Model of Hydrogen Bonds in Protein Molecules , 2015 .

[16]  Tassos A. Mikropoulos,et al.  Educational virtual environments: A ten-year review of empirical research (1999-2009) , 2011, Comput. Educ..

[17]  Andrew R. Lilja,et al.  Journey to the centre of the cell: Virtual reality immersion into scientific data , 2018, Traffic.

[18]  Maria M. Reif,et al.  New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field. , 2012, Journal of chemical theory and computation.

[19]  Denis Fourches,et al.  RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality , 2017, Bioinform..

[20]  Oussama Metatla,et al.  Sampling molecular conformations and dynamics in a multiuser virtual reality framework , 2018, Science Advances.

[21]  Thomas D Goddard,et al.  Molecular Visualization on the Holodeck. , 2018, Journal of molecular biology.

[22]  Laura J Kingsley,et al.  Development of a virtual reality platform for effective communication of structural data in drug discovery. , 2019, Journal of molecular graphics & modelling.

[23]  Jorge Trindade,et al.  Science learning in virtual environments: a descriptive study , 2002, Br. J. Educ. Technol..

[24]  Chris Oostenbrink,et al.  Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins , 2013, Journal of chemical theory and computation.