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Ensign DL, Kasson PM, Pande VS. "Heterogeneity even at the speed limit of folding: large-scale molecular dynamics study of a fast-folding variant of the villin headpiece" J. Mol. Biol. 374 (3): 806-816. (2007)
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Home for thousands of villin trajectories produced through Folding@home and part the Protein Folding Driving Biological Project.


Molecular dynamics (all-atom, explicit solvent) simulations were performed on a set of nine unfolded conformations of the fastest-folding protein yet discovered, a variant of the villin headpiece subdomain (HP-35 NleNle).

The simulations were generated using a new distributed computing method utilizing the symmetric multiprocessing paradigm for individual nodes of the "Folding@home" distributed computing network. This technology has enabled the generation of hundreds of trajectories each on a timescale comparable to the experimental folding time, revealing kinetic complexity not resolved in current experimental data.

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Molecular Simulation Trajectories of a Villin Variant

Apr 25, 2008

Announcing the release of many hundreds of folding trajectories of a Villin Variant.

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The trajectory files for thousands of all-atom, explicit solvent molecular dynamics simulations performed on a set of nine unfolded conformations of a variant of the villin headpiece subdomain (HP-35 NleNle) are made available in GROMACS and PDB formats, along with a VMD plug-in to visualize the trajectories.

The trajectories are organized into a group, PROJ3036, which contains trajectories starting from the nine non-folded configurations mentioned above.

For a detailed description of the organization of the thousands of trajectories available, please go to the project's Wiki, also accessible through the menu (left hand side).

Scripts and a VMD plug-in to download trajectories as well descriptions of the different starting structures in this study are available from the Downloads menu.

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