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Human Chaperones: Interactively Sampling Dynamical Pathways On Protein Energy Landscapes

This video shows an interactive Molecular Dynamics simulation of 10-Alanine peptide solvated by 8,296 explicit water molecules. The video was made using an integrated hardware/software system which interfaces the danceroom Spectroscopy platform with the OpenMM software library.

10-Alanine is composed of Carbon (purple), Nitrogen (green), Oxygen (red), and Hydrogen (yellow).

Depth Sensors interpret the players' bodies as energy fields, which are rendered on-screen for them to see. Using their 'fields', the players can interactively chaperone a real-time molecular dynamics simulation, guiding the peptide's movements, pushing it along dynamical pathways that would otherwise take a much longer time to simulate. This video shows a sequence where the players use their "fields" to compress the peptide, forming a looped "necklace" shape, and then they stretch the peptide apart.

Note that water molecules are simulated, but not normally rendered. In this video, water's hydrogen and oxygen atoms are colored blue and green.

Development work has been carried out by Michael O'Connor, James Price, Gaetano Calabro, Simon McIntosh-Smith, Philip Tew, Thomas Mitchell, Joseph Hyde, David P. Tew, David Coughtrie, and David Glowacki.

Support for this work has been provided by the EPSRC, the University of Bristol, the Watershed Digital Media Centre (Bristol), The Royal Society of Chemistry, Arts Council England, NVIDIA, and The Royal Society.

Original track "Hemosphere" was composed by musician Lee J. Malcolm using dynamics data obtained from the molecular dynamics simulation shown in the video.

for more information, contact Dr. David Glowacki, or visit danceroom-spec.com

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