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

View ORCID ProfileErick Martins Ratamero, Dom Bellini, View ORCID ProfileChristopher G. Dowson, View ORCID ProfileRudolf A. Röemer
doi: https://doi.org/10.1101/201152
Erick Martins Ratamero
1Department of Physics, University of Warwick, Coventry, CV4 7AL, UK
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Dom Bellini
2School of Life Sciences, University of Warwick, Coventry, CV4 7AL, UK
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Christopher G. Dowson
2School of Life Sciences, University of Warwick, Coventry, CV4 7AL, UK
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Rudolf A. Röemer
1Department of Physics, University of Warwick, Coventry, CV4 7AL, UK
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Abstract

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. 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. A more precise visualization of the three-dimensional configuration of the atomic geometry in the models can be achieved through the implementation of immersive virtual reality (VR). In this work, we present a freely available software pipeline for visualising protein structures through VR. New customer hardware, such as the HTC VIVE and the OCULUS RIFT utilized in this study, are available at reasonable prices. Moreover, we have combined VR visualization with fast algorithms for simulating intramolecular motions of protein flexibility, in an effort to further improve structure-lead drug design by exposing molecular interactions that might be hidden in the less informative static models.

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The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY-NC 4.0 International license.
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Posted October 10, 2017.
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Touching proteins with virtual bare hands: how to visualize protein-drug complexes and their dynamics in virtual reality
Erick Martins Ratamero, Dom Bellini, Christopher G. Dowson, Rudolf A. Röemer
bioRxiv 201152; doi: https://doi.org/10.1101/201152
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Touching proteins with virtual bare hands: how to visualize protein-drug complexes and their dynamics in virtual reality
Erick Martins Ratamero, Dom Bellini, Christopher G. Dowson, Rudolf A. Röemer
bioRxiv 201152; doi: https://doi.org/10.1101/201152

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