August 14, 2018

Using virtual reality to study interactive molecular dynamics

Click on image to see video

Morales, A. (2018) How Virtual Reality Can Change The Way We See Our Molecular World, Forbes, 25 July

O’Connor, M. et al. (2018) Sampling molecular conformations and dynamics in a multiuser virtual reality framework, Science Advances, Vol. 4, No.6, 29 June

The problem

As the authors state in the article (O’Connor et al., 2018):

From a modeling perspective, the nanoscale represents an interesting domain, because the objects of study (for example, molecules) are invisible to the naked eye, and their behavior is governed by physical forces and interactions significantly different from those forces and interactions that we encounter during our day-to-day phenomenological experience. In domains like this, which are imperceptible to the naked eye, effective models are vital to provide the insight required to make research progress….

molecular systems typically have thousands of degrees of freedom. As a result, their motion is characterized by a complicated, highly correlated, and elegant many-body dynamical choreography, which is nonintuitive compared to the more familiar mechanics of objects that we encounter in the everyday physical world. Their combined complexity, unfamiliarity, and importance make molecules particularly interesting candidates for investigating the potential of new digital modeling paradigms.

Until recently, building dynamic models that operate not only in real time but also in three dimensions required not only specialized virtual reality equipment, but more importantly massive amounts of computing power to handle the visual representation and modelling of highly complex and dynamic molecular activity.

The solution

However, through the use of cloud computing and faster networks, building such models has now become a reality, enabling not only such models to be represented but allowing some degree of real-time manipulation by researchers in different locations but within the same time-frame – in other words, distance research and teaching. 

In the Department of Chemistry at the University of Bristol in the U.K., Dr. David Glowacki and his team in their VR laboratory have created an interactive molecular dynamics modelling tool in the form of Nano Simbox VR, which allows anyone to visit and play within the invisible molecular world. This was made possible through a partnership with Oracle which provided the researchers access to its Oracle Cloud Infrastructure with a grant from the Oracle Startup for Higher Education programme.

The main advantage of the use of a cloud platform is to allow the scaling up of modelling from simple to much more complex dynamic nano interactions and the synchronous sharing of the virtual reality experience with multiple users.

The Nano Simbox VR app allows several people to interact at once with the digital models. Users can download the framework and choose the Oracle data center (Frankfurt, Germany; Phoenix, Arizona; Ashburn, Virginia) nearest to them for minimal network latency. 

The main aim of this particular project is to provide an intuitive feeling of the way molecules operate in multiple dimensions to enable researchers and students to have a better understanding of how nano worlds operate.

The paper published by Glowacki and his team in Science Advances describes how the iMD VR app enabled researchers to

  • easily “grab” individual C60 atoms and manipulate their real-time dynamics to pass the C60 back and forth between each other.
  • take hold of a fully solvated benzylpenicillin ligand and interactively guide it to dock it within the active site of the TEM-1 β-lactamase enzyme (with both molecules fully flexible and dynamic) and generate the correct binding mode (33), a process that is important to understanding antimicrobial resistance
  • guide a methane molecule (CH4) through a carbon nanotube, changing the screw sense of an organic helicene molecule,
  • tie a knot in a small polypeptide [17-alanine (17-ALA)].

Glowacki’s team measured how quickly users were able to accomplish these tasks using the iMD VR app compared with other platforms, and found that in all applications the VR application led to faster mastery.

Comment

This is just one instance where VR is operating at the interface of research and teaching. In particular, its value lies in providing a deep, intuitive understanding of phenomena that are otherwise difficult if not impossible to visualise in other ways.

In some ways this reminds me of the impact of the first mathematics television programs developed by the UK Open University in the 1970s, which included simulations and models of mathematical formulae and processes. This enabled students who were often struggling with the abstract nature of numerical and algebraic calculations to understand in more concrete terms what the calculations and formulae meant.

This intuitive understanding is critical not only for deeper understanding but also for breakthroughs in research and applications of science. In other words, it is a great use of media in education. 

Full disclosure

One of the co-authors of the Science Advances paper is my son, Phil Bates, who is the Oracle Computing  cloud architect who suggested Oracle Cloud Infrastructure to Dr. Glowacki.

 

Comments

  1. Virtual reality is developing as an emerging field. Its applications range from health care and surgery to military and space research. Incorporating this technology in molecular dynamics would greatly advantageous. Using virtual reality the ways in which the molecules behave can be made clearly understandable to a large audience. I hope this technology will give a boost to the field of interactive molecular dynamics research.

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