photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

photo courtesy of Stu Allsopp

On 17th June, Lisa May Thomas and I led a workshop at Modern Art Oxford entitled “Sculpting the Invisible World”. The work was part of the gallery’s ‘Future Knowledge’ program of events, curated by Emma Ridgway, and photographed by Stu Allsop. Using a pioneering multi-person virtual reality software framework, visitors were invited to interact within a virtual landscape as embodied energy fields. Methods from rigorous computational molecular physics and real-time digital rendering allowed digitally embodied participants to sculpt the dynamics of a simulated molecular nano-world, for example deforming buckminsterfullerene molecules, passing them back and forth, threading methane molecules through a carbon nanotube, and tying knots in proteins.
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Another paper to report on (open-access link available here). This work examines excitation energy transport in LH2, a supramolecular photosynthetic complex which is found in the cell membranes of purple bacteria. Lots of people have gotten interested in LH2 ever since Graham Fleming’s group published a paper in 2007 reporting on fancy 2d spectroscopy which observed coherent quantum “beating” between initially prepared electronic states. Beating patterns of this sort are certainly of fundamental interest, and the experiments used to observe it were very nice; however, the consensus which seems to be emerging is that the “beating” is in fact not so important for explaining the efficiency at which photosynthetic systems transport electronic energy across their membranes.

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We’ve just published a paper (open-access link here) looking at non-equilibrium reaction dynamics at the surface of diamond. As shown in the video, our simulations enabled us to look at the dynamics of a slab of hydrogen capped diamond.
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A little bit more progress in our molecular VR research work… Building on the framework which we demoed in Salt Lake City at Supercomputing 2016, we’ve started looking at applications to biomolecular systems with interesting conformational dynamics which are difficult to observe using standard molecular simulation workflows. The two videos that I’ve posted here were made by PhD students Mike O’Connor and Helen Deeks. The videos show Mike & Helen’s view within the real-time Nano Simbox virtual reality environment as they utilize a wireless set of “atomic tweezers” to steer a real-time molecular dynamics simulation (i.e., a real-time GPU accelerated implementation of the AMBER force field).
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We’ve been busy at work over the past few months developing various aspects of our virtual reality environment for real-time interactive molecular dynamics. The thing that I’m totally psyched about right now is the fact that we’ve extended the framework that so we can put multiple people in the same virtual reality!!! Multiple people, stood around the same molecule can all play with it as if it were a tangible object. The very rough cut video I’ve linked to here (a combined effort by myself, Becca Rose, Alice Philips, and Phil Tew) is a quick attempt to try & illustrate what it’s like to inhabit VR with other people, and also to give you some sort of ideas of what you might do with this setup… playing catch with a bucky ball for example!
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From 9 – 13 Jan 2017, myself a group of collaborators came together at London’s Barbican to participate in their ‘Open Lab’ programme.
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I recently found out that I won a Philip Leverhulme Prize! These prizes have been awarded annually since 2001, with the aim to “recognise the achievement of outstanding researchers whose work has already attracted international recognition and whose future career is exceptionally promising.” They’re named after Philip Leverhulme, who died in 2000, and was the grandson of Lord William Leverhulme.
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Over the past few months, I’ve been playing with a new integrated hardware-software framework that fuses the latest in interactive high-performance computing, the latest in virtual reality, and the latest in research-grade GPU-accelerated molecular physics. It’s really fun, and I’m basically addicted. Since we got it working, I’ve had a steady stream of colleagues knocking on my office door asking me if they can try it out. It’s slightly annoying, because I had intended to be ultra-productive during the summer lull in the academic calendar, but that has hasn’t really worked out… When my colleagues aren’t playing with it, then I’ve struggled to get much work done because I’ve mostly spent time hanging out in VR playing with my favourite molecular simulations…
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