open Access interactive MD research paper!

It’s been awhile… but the first danceroom Spectroscopy scientific research paper has been published as part of the Faraday Discussion Volume 169. The paper is available for open-access download at this weblink. One of the paper’s highlights – and something which I’m really excited about – is the extension of dS to allow users to interactively chaperone the dynamics of small proteins, achieved through a software interface with the OpenMM hardware-accelerated force field library maintained at Stanford University. In some preliminary user studies, we observed that users were able to accelerate some simple protein conformational changes by nearly a factor of 10,000 compared to standard blind search molecular dynamics! We already knew that people love dS, but now we’re opening up the possibility of transforming it into a simulation methodology that lets people help us tackle research problems related to biochemistry and health. Here’s a video showing the interactive protein dynamics in action:

Royal Society of Chemistry Research Award

RSC - Advancing the Chemical SciencesSome good news! I was awarded the 2014 Harrison-Meldola Memorial Prize from the Royal Society of Chemistry (RSC) for “theoretical work on energy transfer processes in chemical reaction dynamics”. These prizes are awarded annually to scientists less than 7 years removed from their PhD, with the stated aim to recognize “the most meritorious and promising original investigations in chemistry and published results of those investigations“. Part of the prize involves a sponsored lecture tour, to take place sometime during 2013-2014. The other two 2014 awardees included Dr Matthew Fuchter (Imperial), and Erwin Reisner (Cambridge), both of whom are engaged in some fascinating work!