Sampling molecular conformations and dynamics in a multi-user virtual reality framework

01/09/2018
by   Michael O Connor, et al.
0

We describe a framework for interactive molecular dynamics in a multiuser virtual reality environment, combining rigorous cloud-mounted physical atomistic simulation with commodity virtual reality 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, wherein 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 modelling tasks more quickly than they can using conventional interfaces, especially for molecular pathways and structural transitions whose conformational choreographies are intrinsically 3d. This framework should accelerate progress in nanoscale molecular engineering areas such as drug development, synthetic biology, and catalyst design. More broadly, our findings highlight VR's potential in scientific domains where 3d dynamics matter, spanning research and education.

READ FULL TEXT
POST COMMENT

Comments

There are no comments yet.

Authors

page 2

page 18

page 20

02/05/2019

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

As molecular scientists have made progress in their ability to engineer ...
06/21/2018

Towards Commodity, Web-Based Augmented Reality Applications for Research and Education in Chemistry and Structural Biology

This article reports proof-of-concept web apps that use commodity open-s...
02/05/2019

An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding

Conceptually, the mechanics of nanoscale molecular objects arise through...
05/04/2021

Reliving the Dataset: Combining the Visualization of Road Users' Interactions with Scenario Reconstruction in Virtual Reality

One core challenge in the development of automated vehicles is their cap...
01/11/2019

An open source Etextile VR glove for real-time manipulation of molecular simulations

With VR finding increasing application in scientific research, we are be...
05/07/2020

Subtle Sensing: Detecting Differences in the Flexibility of Virtually Simulated Molecular Objects

During VR demos we have performed over last few years, many participants...
This week in AI

Get the week's most popular data science and artificial intelligence research sent straight to your inbox every Saturday.