![]() These might be constructed as real objects or exist in a virtual reality (VR) environment. One of the ways we could potentially access this information is by interacting with, manipulating and visualising static and dynamic models of such proteins in 3D. Furthermore, beyond the classical “structure implies function” approach, it is now also becoming increasingly clear that protein dynamics is key to understanding protein function. The 3D characteristics of protein molecules are important in aiding our comprehension of many biological processes. Since then, X-ray crystallography has led to the building of detailed protein models and was instrumental for a number of important advances, with Watson and Crick’s accurate 3D model of the DNA structure as a prominent example. X-ray crystallography was particularly instrumental in this revolution with the very first structure of a protein resolved by this method in the 1950s. Proteins are three-dimensional (3D) objects and, for the last century, spatially-resolved structural models of proteins and other biologically relevant molecules have been provided by various experimental techniques. This is a paradigmatic test case scenario for many similar applications in computer-aided molecular studies and design. As an instructive example, we have combined VR visualization with fast algorithms for simulating intramolecular motions of protein flexibility, in an effort to further improve structure-led drug design by exposing molecular interactions that might be hidden in the less informative static models. New consumer hardware, such as the HTC Vive and the Oculus Rift utilized in this study, are available at reasonable prices. While bespoke commercial VR suites are available, in this work, we present a freely available software pipeline for visualising protein structures through VR. A more accessible and intuitive visualization of the three-dimensional configuration of the atomic geometry in the models can be achieved through the implementation of immersive virtual reality (VR). It is currently common practice among medicinal chemists while attempting the above to access the information contained in three-dimensional structures by using two-dimensional projections, which can preclude disclosure of useful features. The ability to precisely visualize the atomic geometry of the interactions between a drug and its protein target in structural models is critical in predicting the correct modifications in previously identified inhibitors to create more effective next generation drugs. ![]()
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