Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"

Vermaas, Josh; Sarkar, Daipayan; Streitwieser, Ellen; Fiorin, Giacomo; Skeel, Robert; Singharoy, Abhishek; Vant, John Wyatt

doi:10.13139/OLCF/1674982

Title: Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"

Dataset
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Abstract

These trajectories, scripts, and analysis performed on Summit underly the work published as "Data-guided Multi-Map variables for ensemble refinement of molecular movies". The trajectories include equilibrium and non-equilibrium sampling of ADK, CODH, and FLPP3, the scripts used to build the systems, and the scripts used to analyze the output. The directory structure is explained further in an internal README file.

Authors:

Vermaas, Josh; Sarkar, Daipayan; Streitwieser, Ellen; Fiorin, Giacomo; Skeel, Robert; Singharoy, Abhishek; Vant, John Wyatt

ORNL-OLCF

Publication Date:: Thu Dec 31 04:00:00 UTC 2020

DOE Contract Number:: AC05-00OR22725

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: Office of Science (SC)

Subject:: 59 BASIC BIOLOGICAL SCIENCES; Multi-Map; Replica-exchange umbrella sampling; steered molecular dynamics

OSTI Identifier:: 1674982

DOI:: https://doi.org/10.13139/OLCF/1674982

Citation Formats


                    Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, and Vant, John Wyatt. Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies".  United States: N. p., 2020. 
        Web.  doi:10.13139/OLCF/1674982.

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                    Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, & Vant, John Wyatt. Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies".  United States.  doi:https://doi.org/10.13139/OLCF/1674982

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                    Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, and Vant, John Wyatt. 2020.  
"Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"".  United States.  doi:https://doi.org/10.13139/OLCF/1674982.  https://www.osti.gov/servlets/purl/1674982. Pub date:Thu Dec 31 04:00:00 UTC 2020

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@article{osti_1674982,

  title        = {Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"},

  author       = {Vermaas, Josh and Sarkar, Daipayan and Streitwieser, Ellen and Fiorin, Giacomo and Skeel, Robert and Singharoy, Abhishek and Vant, John Wyatt},

  abstractNote = {These trajectories, scripts, and analysis performed on Summit underly the work published as "Data-guided Multi-Map variables for ensemble refinement of molecular movies". The trajectories include equilibrium and non-equilibrium sampling of ADK, CODH, and FLPP3, the scripts used to build the systems, and the scripts used to analyze the output. The directory structure is explained further in an internal README file.},

  doi          = {10.13139/OLCF/1674982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Dec 31 04:00:00 UTC 2020},

  month        = {Thu Dec 31 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.13139/OLCF/1674982

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