Sampling molecular conformations and dynamics in a multiuser virtual reality framework
Michael O'Connor, Helen Deeks, Edward Dawn, Oussama Metatla, Anne Roudaut & Matt Sutton. 2018.
Science advances
We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic physics simulations with commodity VR hardware, which we have made accessible to readers (see isci.itch.io/nsb-imd). It allows users to visualize and sample, with atomic-level precision, the structures and dynamics of complex molecular structures “on the fly” and to interact with other users in the same virtual environment. A series of controlled studies, in which participants were tasked with a range of molecular manipulation goals (threading methane through a nanotube, changing helical screw sense, and tying a protein knot), quantitatively demonstrate that users within the interactive VR environment can complete sophisticated molecular modeling tasks more quickly than they can using conventional interfaces, especially for molecular pathways and structural transitions whose conformational choreographies are intrinsically three-dimensional. This framework should accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug development, synthetic biology, and catalyst design. More broadly, our findings highlight the potential of VR in scientific domains where three-dimensional dynamics matter, spanning research and education.
Citation
O’Connor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., … Glowacki, D. R. (2018). Sampling molecular conformations and dynamics in a multiuser virtual reality framework. Science Advances, 4(6), eaat2731. URL: https://www.science.org/doi/abs/10.1126/sciadv.aat2731, arXiv:https://www.science.org/doi/pdf/10.1126/sciadv.aat2731, doi:10.1126/sciadv.aat2731
BibTeX
@article{ doi:10.1126/sciadv.aat2731, author = {Michael O’Connor and Helen M. Deeks and Edward Dawn and Oussama Metatla and Anne Roudaut and Matthew Sutton and Lisa May Thomas and Becca Rose Glowacki and Rebecca Sage and Philip Tew and Mark Wonnacott and Phil Bates and Adrian J. Mulholland and David R. Glowacki }, title = {Sampling molecular conformations and dynamics in a multiuser virtual reality framework}, journal = {Science Advances}, volume = {4}, number = {6}, pages = {eaat2731}, year = {2018}, doi = {10.1126/sciadv.aat2731}, URL = {https://www.science.org/doi/abs/10.1126/sciadv.aat2731}, eprint = {https://www.science.org/doi/pdf/10.1126/sciadv.aat2731}, abstract = {VR combined with cloud computing enables surgical manipulation of real-time molecular simulations, accelerating 3D research tasks. We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic physics simulations with commodity VR hardware, which we have made accessible to readers (see isci.itch.io/nsb-imd). It allows users to visualize and sample, with atomic-level precision, the structures and dynamics of complex molecular structures “on the fly” and to interact with other users in the same virtual environment. A series of controlled studies, in which participants were tasked with a range of molecular manipulation goals (threading methane through a nanotube, changing helical screw sense, and tying a protein knot), quantitatively demonstrate that users within the interactive VR environment can complete sophisticated molecular modeling tasks more quickly than they can using conventional interfaces, especially for molecular pathways and structural transitions whose conformational choreographies are intrinsically three-dimensional. This framework should accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug development, synthetic biology, and catalyst design. More broadly, our findings highlight the potential of VR in scientific domains where three-dimensional dynamics matter, spanning research and education.}}