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Data from: NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

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Data from: NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

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Extent

1 digital object.

Cite This Work

Stokely, Andrew M.; Votapka, Lane W.; Hock, Marcus T.; Teitgen, Abigail E.; McCammon, J. Andrew; McCullough, Andrew D.; Amaro, Rommie E. (2024). Data from: NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0S46S50

Description

This collection contains trajectory and molecular dynamics simulation output data for NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation. Specifically, proteinG and the SERCA pump were simulated to generate trajectories for generalized correlation analysis of biomolecular allosteric motion. In each case, the raw trajectories were stripped of irrelevant atoms, and then analyzed. Both full trajectories and stripped trajectories, as well as topology files and preprocessing scripts, are included here.

Creation Date
  • 2022-01-01 to 2024-04-01
Date Issued
  • 2024
Authors
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Language
  • English
Identifier

Identifier: Abigail E. Teitgen: https://orcid.org/0000-0002-5134-7261

Identifier: Andrew D. McCullough: https://orcid.org/0000-0002-1708-5675

Identifier: Andrew M. Stokely: https://orcid.org/0000-0002-3750-5323

Identifier: J. Andrew McCammon: https://orcid.org/0000-0003-3065-1456

Identifier: Lane W. Votapka: https://orcid.org/0000-0002-0865-5867

Identifier: Marcus T. Hock: https://orcid.org/0000-0001-6071-5655

Identifier: Rommie E. Amaro: https://orcid.org/0000-0002-9275-9553

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