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UC Regents
Description
This object 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. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) 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
Type
dataset
Identifier
ark:/20775/bb8306028w
Language
English
Subject
Correlation motion Computational biophysics Allostery Molecular dynamics Network analysis Mutual information Chemical sciences SERCA pump Generalized correlation Protein G
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