RT Journal Article
SR Electronic
T1 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
JF Science Advances
JO Sci Adv
FD American Association for the Advancement of Science
SP eaat2731
DO 10.1126/sciadv.aat2731
VO 4
IS 6
A1 O’Connor, Michael
A1 Deeks, Helen M.
A1 Dawn, Edward
A1 Metatla, Oussama
A1 Roudaut, Anne
A1 Sutton, Matthew
A1 Thomas, Lisa May
A1 Glowacki, Becca Rose
A1 Sage, Rebecca
A1 Tew, Philip
A1 Wonnacott, Mark
A1 Bates, Phil
A1 Mulholland, Adrian J.
A1 Glowacki, David R.
YR 2018
UL http://advances.sciencemag.org/content/4/6/eaat2731.abstract
AB 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.