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The ability to precisely visualize the atomic geometry of the interactionsbetween a drug and its protein target in structural models is critical inpredicting the correct modifications in previously identified inhibitors tocreate more effective next generation drugs. It is currently common practiceamong medicinal chemists while attempting the above to access the informationcontained in three-dimensional structures by using two-dimensional projections,which can preclude disclosure of useful features. A more precise visualizationof the three-dimensional configuration of the atomic geometry in the models canbe achieved through the implementation of immersive virtual reality (VR). Inthis work, we present a freely available software pipeline for visualisingprotein structures through VR. New customer hardware, such as the HTC Vive andthe Oculus Rift utilized in this study, are available at reasonable prices.Moreover, we have combined VR visualization with fast algorithms for simulatingintramolecular motions of protein flexibility, in an effort to further improvestructure-lead drug design by exposing molecular interactions that might behidden in the less informative static models.

Touching proteins with virtual bare hands: how to visualize protein-drug complexes and their dynamics in virtual reality