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

    Josh Vermaas | Oak Ridge National Laboratory
    Daipayan Sarkar | Oak Ridge National Laboratory
    Ellen Streitwieser | Oak Ridge National Laboratory
    Giacomo Fiorin | Oak Ridge National Laboratory
    Robert Skeel | Oak Ridge National Laboratory

Description

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.

Funding Information

DOE Contract Number

DE-AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Project Identifier

BIP115

Related Works

Details

DOI

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

Release Date

December 31, 2020

Subject

BASIC BIOLOGICAL SCIENCES

Keywords

Multi-Map, Replica-exchange umbrella sampling, steered molecular dynamics

Dataset

Dataset Type

AS Animations/Simulations

Software

VMD was used for visualization, python and libraries were used for analysis and plotting.

Cite This Dataset:

Vermaas, J., Sarkar, D., Streitwieser, E., Fiorin, G., Skeel, R., Singharoy, A., Vant, J. (2020). Molecular simulation data for 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'. Oak Ridge National Laboratory. https://doi.org/10.13139/OLCF/1674982.

Acknowledgements

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Advanced Scientific Computing Research programs in the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.