Sampling molecular conformations and dynamics in a multiuser virtual reality framework

Publication Date:
2018-06-30
Publisher:
American Association for the Advancement of Science (AAAS)
Electronic ISSN:
2375-2548
Topics:
Natural Sciences in General
Published by:
http://www.aaas.org/
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autor OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
beschreibung 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_standardnr 6296096
datenlieferant ipn_articles
feed_id 228416
feed_publisher American Association for the Advancement of Science (AAAS)
feed_publisher_url http://www.aaas.org/
insertion_date 2018-06-30
journaleissn 2375-2548
publikationsjahr_anzeige 2018
publikationsjahr_facette 2018
publikationsjahr_intervall 7984:2015-2019
publikationsjahr_sort 2018
publisher American Association for the Advancement of Science (AAAS)
quelle Science Advances
relation http://advances.sciencemag.org/cgi/content/short/4/6/eaat2731?rss=1
search_space articles
shingle_author_1 OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
shingle_author_2 OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
shingle_author_3 OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
shingle_author_4 OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
shingle_catch_all_1 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
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.
OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
American Association for the Advancement of Science (AAAS)
2375-2548
23752548
shingle_catch_all_2 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
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.
OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
American Association for the Advancement of Science (AAAS)
2375-2548
23752548
shingle_catch_all_3 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
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.
OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
American Association for the Advancement of Science (AAAS)
2375-2548
23752548
shingle_catch_all_4 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
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.
OConnor, M., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J., Glowacki, D. R.
American Association for the Advancement of Science (AAAS)
2375-2548
23752548
shingle_title_1 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
shingle_title_2 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
shingle_title_3 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
shingle_title_4 Sampling molecular conformations and dynamics in a multiuser virtual reality framework
timestamp 2025-07-31T23:45:43.588Z
titel Sampling molecular conformations and dynamics in a multiuser virtual reality framework
titel_suche Sampling molecular conformations and dynamics in a multiuser virtual reality framework
topic TA-TD
uid ipn_articles_6296096