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:

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